1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one

C37H44BF2N7O5 — CID 176811379

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOc1cc(F)c(C)nc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)CCn5cccn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C37H44BF2N7O5/c1-23-28(39)21-30(50-6)34(42-23)44-15-17-45(18-16-44)35(49)29-20-26-27(38-51-36(2,3)37(4,5)52-38)19-25(32(40)33(26)43-29)24-9-7-12-46(22-24)31(48)10-14-47-13-8-11-41-47/h8-9,11,13,19-21,43H,7,10,12,14-18,22H2,1-6H3
InChIKeyXGYUARWLFXPZER-UHFFFAOYSA-N
MW715.61 g/mol
LogP4.32
Rot. Bonds8

About 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176811379) has the molecular formula C37H44BF2N7O5 and a molecular weight of 715.61 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176811379
Molecular FormulaC37H44BF2N7O5
Molecular Weight715.61 g/mol
Exact Mass715.35
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOc1cc(F)c(C)nc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)CCn5cccn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C37H44BF2N7O5/c1-23-28(39)21-30(50-6)34(42-23)44-15-17-45(18-16-44)35(49)29-20-26-27(38-51-36(2,3)37(4,5)52-38)19-25(32(40)33(26)43-29)24-9-7-12-46(22-24)31(48)10-14-47-13-8-11-41-47/h8-9,11,13,19-21,43H,7,10,12,14-18,22H2,1-6H3
InChIKeyXGYUARWLFXPZER-UHFFFAOYSA-N
XLogP4.32
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176811379) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is COc1cc(F)c(C)nc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)CCn5cccn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is XGYUARWLFXPZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BF2N7O5/c1-23-28(39)21-30(50-6)34(42-23)44-15-17-45(18-16-44)35(49)29-20-26-27(38-51-36(2,3)37(4,5)52-38)19-25(32(40)33(26)43-29)24-9-7-12-46(22-24)31(48)10-14-47-13-8-11-41-47/h8-9,11,13,19-21,43H,7,10,12,14-18,22H2,1-6H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 715.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176811379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).