6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide

C27H18ClFN6O2 — CID 146325854

IUPAC6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
SMILESN#Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1
InChIInChI=1S/C27H18ClFN6O2/c28-21-13-33-22-2-1-17(24(29)23(21)22)12-35-27(37)16-3-4-32-19(9-16)7-14-5-18-6-15(10-30)11-34-25(18)20(8-14)26(31)36/h1-6,8-9,11,13,33H,7,12H2,(H2,31,36)(H,35,37)
InChIKeyKJSSTDQSZGLWMA-UHFFFAOYSA-N
MW512.93 g/mol
LogP4.39
Rot. Bonds6

About 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide

6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide (PubChem CID 146325854) has the molecular formula C27H18ClFN6O2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide.

Molecular Properties

Compound Name6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
PubChem CID146325854
Molecular FormulaC27H18ClFN6O2
Molecular Weight512.93 g/mol
Exact Mass512.12
IUPAC Name6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
SMILESN#Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1
InChIInChI=1S/C27H18ClFN6O2/c28-21-13-33-22-2-1-17(24(29)23(21)22)12-35-27(37)16-3-4-32-19(9-16)7-14-5-18-6-15(10-30)11-34-25(18)20(8-14)26(31)36/h1-6,8-9,11,13,33H,7,12H2,(H2,31,36)(H,35,37)
InChIKeyKJSSTDQSZGLWMA-UHFFFAOYSA-N
XLogP4.39
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?
The IUPAC name of 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide (CID 146325854) is 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide.
What is the SMILES notation for 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?
The canonical SMILES for 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide is N#Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4ccc5[nH]cc(Cl)c5c4F)ccn3)cc2c1.
What is the InChIKey of 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?
The InChIKey is KJSSTDQSZGLWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN6O2/c28-21-13-33-22-2-1-17(24(29)23(21)22)12-35-27(37)16-3-4-32-19(9-16)7-14-5-18-6-15(10-30)11-34-25(18)20(8-14)26(31)36/h1-6,8-9,11,13,33H,7,12H2,(H2,31,36)(H,35,37).
What are the key properties of 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?
6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide has a molecular weight of 512.93 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide is sourced from PubChem (CID 146325854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).