2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride

C88H99BrCl3IN18O12S — CID 157334542

IUPAC2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride
SMILESC.C1CCOC1.CI.COC(=O)c1cccnc1-n1ccnc1C1CC1.O=C(O)c1cccnc1-n1ccnc1C1CC1.O=C(O)c1cccnc1Br.O=S(Cl)Cl.[2H]C([2H])(Cl)c1cccnc1-n1ccnc1C1CC1.[2H]C([2H])(O)c1cccnc1-n1ccnc1C1CC1.[2H]C([2H])(Oc1cccc(O)c1C=O)c1cccnc1-n1ccnc1C1CC1.[2H]CC.c1c[nH]c(C2CC2)n1
InChIInChI=1S/C19H17N3O3.C13H13N3O2.C12H12ClN3.C12H11N3O2.C12H13N3O.C6H4BrNO2.C6H8N2.C4H8O.C2H6.CH3I.CH4.Cl2OS/c23-11-15-16(24)4-1-5-17(15)25-12-14-3-2-8-20-19(14)22-10-9-21-18(22)13-6-7-13;1-18-13(17)10-3-2-6-14-12(10)16-8-7-15-11(16)9-4-5-9;13-8-10-2-1-5-14-12(10)16-7-6-15-11(16)9-3-4-9;16-12(17)9-2-1-5-13-11(9)15-7-6-14-10(15)8-3-4-8;16-8-10-2-1-5-13-12(10)15-7-6-14-11(15)9-3-4-9;7-5-4(6(9)10)2-1-3-8-5;1-2-5(1)6-7-3-4-8-6;1-2-4-5-3-1;2*1-2;;1-4(2)3/h1-5,8-11,13,24H,6-7,12H2;2-3,6-9H,4-5H2,1H3;1-2,5-7,9H,3-4,8H2;1-2,5-8H,3-4H2,(H,16,17);1-2,5-7,9,16H,3-4,8H2;1-3H,(H,9,10);3-5H,1-2H2,(H,7,8);1-4H2;1-2H3;1H3;1H4;/i12D2;;8D2;;8D2;;;;1D;;;
InChIKeyBFRKVLNHFNUCMQ-MHDAIPQSSA-N
MW1953.15 g/mol
LogP18.92
Rot. Bonds20

About 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride

2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride (PubChem CID 157334542) has the molecular formula C88H99BrCl3IN18O12S and a molecular weight of 1953.15 g/mol. Its IUPAC name is 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride.

Molecular Properties

Compound Name2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride
PubChem CID157334542
Molecular FormulaC88H99BrCl3IN18O12S
Molecular Weight1953.15 g/mol
Exact Mass1949.51
IUPAC Name2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride
SMILESC.C1CCOC1.CI.COC(=O)c1cccnc1-n1ccnc1C1CC1.O=C(O)c1cccnc1-n1ccnc1C1CC1.O=C(O)c1cccnc1Br.O=S(Cl)Cl.[2H]C([2H])(Cl)c1cccnc1-n1ccnc1C1CC1.[2H]C([2H])(O)c1cccnc1-n1ccnc1C1CC1.[2H]C([2H])(Oc1cccc(O)c1C=O)c1cccnc1-n1ccnc1C1CC1.[2H]CC.c1c[nH]c(C2CC2)n1
InChIInChI=1S/C19H17N3O3.C13H13N3O2.C12H12ClN3.C12H11N3O2.C12H13N3O.C6H4BrNO2.C6H8N2.C4H8O.C2H6.CH3I.CH4.Cl2OS/c23-11-15-16(24)4-1-5-17(15)25-12-14-3-2-8-20-19(14)22-10-9-21-18(22)13-6-7-13;1-18-13(17)10-3-2-6-14-12(10)16-8-7-15-11(16)9-4-5-9;13-8-10-2-1-5-14-12(10)16-7-6-15-11(16)9-3-4-9;16-12(17)9-2-1-5-13-11(9)15-7-6-14-10(15)8-3-4-8;16-8-10-2-1-5-13-12(10)15-7-6-14-11(15)9-3-4-9;7-5-4(6(9)10)2-1-3-8-5;1-2-5(1)6-7-3-4-8-6;1-2-4-5-3-1;2*1-2;;1-4(2)3/h1-5,8-11,13,24H,6-7,12H2;2-3,6-9H,4-5H2,1H3;1-2,5-7,9H,3-4,8H2;1-2,5-8H,3-4H2,(H,16,17);1-2,5-7,9,16H,3-4,8H2;1-3H,(H,9,10);3-5H,1-2H2,(H,7,8);1-4H2;1-2H3;1H3;1H4;/i12D2;;8D2;;8D2;;;;1D;;;
InChIKeyBFRKVLNHFNUCMQ-MHDAIPQSSA-N
XLogP18.92
TPSA389.08 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.15
LogP ≤ 518.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride?
The IUPAC name of 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride (CID 157334542) is 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride.
What is the SMILES notation for 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride?
The canonical SMILES for 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride is C.C1CCOC1.CI.COC(=O)c1cccnc1-n1ccnc1C1CC1.O=C(O)c1cccnc1-n1ccnc1C1CC1.O=C(O)c1cccnc1Br.O=S(Cl)Cl.[2H]C([2H])(Cl)c1cccnc1-n1ccnc1C1CC1.[2H]C([2H])(O)c1cccnc1-n1ccnc1C1CC1.[2H]C([2H])(Oc1cccc(O)c1C=O)c1cccnc1-n1ccnc1C1CC1.[2H]CC.c1c[nH]c(C2CC2)n1.
What is the InChIKey of 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride?
The InChIKey is BFRKVLNHFNUCMQ-MHDAIPQSSA-N. The full InChI is InChI=1S/C19H17N3O3.C13H13N3O2.C12H12ClN3.C12H11N3O2.C12H13N3O.C6H4BrNO2.C6H8N2.C4H8O.C2H6.CH3I.CH4.Cl2OS/c23-11-15-16(24)4-1-5-17(15)25-12-14-3-2-8-20-19(14)22-10-9-21-18(22)13-6-7-13;1-18-13(17)10-3-2-6-14-12(10)16-8-7-15-11(16)9-4-5-9;13-8-10-2-1-5-14-12(10)16-7-6-15-11(16)9-3-4-9;16-12(17)9-2-1-5-13-11(9)15-7-6-14-10(15)8-3-4-8;16-8-10-2-1-5-13-12(10)15-7-6-14-11(15)9-3-4-9;7-5-4(6(9)10)2-1-3-8-5;1-2-5(1)6-7-3-4-8-6;1-2-4-5-3-1;2*1-2;;1-4(2)3/h1-5,8-11,13,24H,6-7,12H2;2-3,6-9H,4-5H2,1H3;1-2,5-7,9H,3-4,8H2;1-2,5-8H,3-4H2,(H,16,17);1-2,5-7,9,16H,3-4,8H2;1-3H,(H,9,10);3-5H,1-2H2,(H,7,8);1-4H2;1-2H3;1H3;1H4;/i12D2;;8D2;;8D2;;;;1D;;;.
What are the key properties of 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride?
2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride has a molecular weight of 1953.15 g/mol, XLogP of 18.92, 20 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-3-carboxylic acid;3-[chloro(dideuterio)methyl]-2-(2-cyclopropylimidazol-1-yl)pyridine;2-cyclopropyl-1H-imidazole;2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylic acid;[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethanol;2-[[2-(2-cyclopropylimidazol-1-yl)-3-pyridinyl]-dideuteriomethoxy]-6-hydroxybenzaldehyde;deuterioethane;iodomethane;methane;methyl 2-(2-cyclopropylimidazol-1-yl)pyridine-3-carboxylate;oxolane;thionyl dichloride is sourced from PubChem (CID 157334542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).