3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine

C108H134BrN17O12 — CID 172945901

IUPAC3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESCOCC(C)n1cc(C=O)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(/C=N\O)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(Br)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(C#N)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1ccc2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21
InChIInChI=1S/C22H28N4O3.C22H26N4O2.C22H27N3O3.C21H26BrN3O2.C21H27N3O2/c1-13(2)18-8-7-17(22(24-18)29-6)20-14(3)9-19-21(25-20)16(10-23-27)11-26(19)15(4)12-28-5;1-13(2)18-8-7-17(22(24-18)28-6)20-14(3)9-19-21(25-20)16(10-23)11-26(19)15(4)12-27-5;1-13(2)18-8-7-17(22(23-18)28-6)20-14(3)9-19-21(24-20)16(11-26)10-25(19)15(4)12-27-5;1-12(2)17-8-7-15(21(23-17)27-6)19-13(3)9-18-20(24-19)16(22)10-25(18)14(4)11-26-5;1-13(2)17-8-7-16(21(23-17)26-6)20-14(3)11-19-18(22-20)9-10-24(19)15(4)12-25-5/h7-11,13,15,27H,12H2,1-6H3;7-9,11,13,15H,12H2,1-6H3;7-11,13,15H,12H2,1-6H3;7-10,12,14H,11H2,1-6H3;7-11,13,15H,12H2,1-6H3/b23-10-;;;;/t2*15-;;14-;15-/m00.00/s1
InChIKeyDCMQDAWTDHJLGM-JKPABGPXSA-N
MW1942.27 g/mol
LogP23.99
Rot. Bonds32

About 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine

3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine (PubChem CID 172945901) has the molecular formula C108H134BrN17O12 and a molecular weight of 1942.27 g/mol. Its IUPAC name is 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine
PubChem CID172945901
Molecular FormulaC108H134BrN17O12
Molecular Weight1942.27 g/mol
Exact Mass1939.96
IUPAC Name3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESCOCC(C)n1cc(C=O)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(/C=N\O)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(Br)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(C#N)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1ccc2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21
InChIInChI=1S/C22H28N4O3.C22H26N4O2.C22H27N3O3.C21H26BrN3O2.C21H27N3O2/c1-13(2)18-8-7-17(22(24-18)29-6)20-14(3)9-19-21(25-20)16(10-23-27)11-26(19)15(4)12-28-5;1-13(2)18-8-7-17(22(24-18)28-6)20-14(3)9-19-21(25-20)16(10-23)11-26(19)15(4)12-27-5;1-13(2)18-8-7-17(22(23-18)28-6)20-14(3)9-19-21(24-20)16(11-26)10-25(19)15(4)12-27-5;1-12(2)17-8-7-15(21(23-17)27-6)19-13(3)9-18-20(24-19)16(22)10-25(18)14(4)11-26-5;1-13(2)17-8-7-16(21(23-17)26-6)20-14(3)11-19-18(22-20)9-10-24(19)15(4)12-25-5/h7-11,13,15,27H,12H2,1-6H3;7-9,11,13,15H,12H2,1-6H3;7-11,13,15H,12H2,1-6H3;7-10,12,14H,11H2,1-6H3;7-11,13,15H,12H2,1-6H3/b23-10-;;;;/t2*15-;;14-;15-/m00.00/s1
InChIKeyDCMQDAWTDHJLGM-JKPABGPXSA-N
XLogP23.99
TPSA319.30 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001942.27
LogP ≤ 523.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine?
The IUPAC name of 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine (CID 172945901) is 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine?
The canonical SMILES for 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine is COCC(C)n1cc(C=O)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(/C=N\O)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(Br)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1cc(C#N)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.COC[C@H](C)n1ccc2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.
What is the InChIKey of 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine?
The InChIKey is DCMQDAWTDHJLGM-JKPABGPXSA-N. The full InChI is InChI=1S/C22H28N4O3.C22H26N4O2.C22H27N3O3.C21H26BrN3O2.C21H27N3O2/c1-13(2)18-8-7-17(22(24-18)29-6)20-14(3)9-19-21(25-20)16(10-23-27)11-26(19)15(4)12-28-5;1-13(2)18-8-7-17(22(24-18)28-6)20-14(3)9-19-21(25-20)16(10-23)11-26(19)15(4)12-27-5;1-13(2)18-8-7-17(22(23-18)28-6)20-14(3)9-19-21(24-20)16(11-26)10-25(19)15(4)12-27-5;1-12(2)17-8-7-15(21(23-17)27-6)19-13(3)9-18-20(24-19)16(22)10-25(18)14(4)11-26-5;1-13(2)17-8-7-16(21(23-17)26-6)20-14(3)11-19-18(22-20)9-10-24(19)15(4)12-25-5/h7-11,13,15,27H,12H2,1-6H3;7-9,11,13,15H,12H2,1-6H3;7-11,13,15H,12H2,1-6H3;7-10,12,14H,11H2,1-6H3;7-11,13,15H,12H2,1-6H3/b23-10-;;;;/t2*15-;;14-;15-/m00.00/s1.
What are the key properties of 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine?
3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine has a molecular weight of 1942.27 g/mol, XLogP of 23.99, 32 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine;1-(1-methoxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde;1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile;(NZ)-N-[[1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-6-methylpyrrolo[3,2-b]pyridin-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 172945901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).