1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C39H38FN9O4 — CID 177171105

IUPAC1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cccnc1N1CCN(C(=O)c2cc3c(-c4ccc5ncccc5c4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C39H38FN9O4/c1-52-33-8-4-13-42-38(33)46-18-20-47(21-19-46)39(51)32-23-30-29(26-9-10-31-27(37(26)53-2)7-3-12-41-31)22-28(35(40)36(30)44-32)25-6-5-15-48(24-25)34(50)11-16-49-17-14-43-45-49/h3-4,6-10,12-14,17,22-23,44H,5,11,15-16,18-21,24H2,1-2H3
InChIKeyWTVXSYHGMBTLPW-UHFFFAOYSA-N
MW715.79 g/mol
LogP5.19
Rot. Bonds9

About 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171105) has the molecular formula C39H38FN9O4 and a molecular weight of 715.79 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171105
Molecular FormulaC39H38FN9O4
Molecular Weight715.79 g/mol
Exact Mass715.30
IUPAC Name1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cccnc1N1CCN(C(=O)c2cc3c(-c4ccc5ncccc5c4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C39H38FN9O4/c1-52-33-8-4-13-42-38(33)46-18-20-47(21-19-46)39(51)32-23-30-29(26-9-10-31-27(37(26)53-2)7-3-12-41-31)22-28(35(40)36(30)44-32)25-6-5-15-48(24-25)34(50)11-16-49-17-14-43-45-49/h3-4,6-10,12-14,17,22-23,44H,5,11,15-16,18-21,24H2,1-2H3
InChIKeyWTVXSYHGMBTLPW-UHFFFAOYSA-N
XLogP5.19
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171105) is 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cccnc1N1CCN(C(=O)c2cc3c(-c4ccc5ncccc5c4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is WTVXSYHGMBTLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN9O4/c1-52-33-8-4-13-42-38(33)46-18-20-47(21-19-46)39(51)32-23-30-29(26-9-10-31-27(37(26)53-2)7-3-12-41-31)22-28(35(40)36(30)44-32)25-6-5-15-48(24-25)34(50)11-16-49-17-14-43-45-49/h3-4,6-10,12-14,17,22-23,44H,5,11,15-16,18-21,24H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 715.79 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).