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

C27H18ClFN6O2 — CID 146325917

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

6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide (PubChem CID 146325917) has the molecular formula C27H18ClFN6O2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
• PubChem CID: 146325917
• Molecular Formula: C27H18ClFN6O2
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.12
• IUPAC Name: 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
• SMILES: N#Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1
• InChI: InChI=1S/C27H18ClFN6O2/c28-22-13-33-24-9-23(29)18(8-20(22)24)12-35-27(37)16-1-2-32-19(7-16)5-14-3-17-4-15(10-30)11-34-25(17)21(6-14)26(31)36/h1-4,6-9,11,13,33H,5,12H2,(H2,31,36)(H,35,37)
• InChIKey: SXZKAXVFFPJGQL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 137.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?

The IUPAC name of 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide (CID 146325917) is 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide.

What is the SMILES notation for 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?

The canonical SMILES for 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide is N#Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.

What is the InChIKey of 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?

The InChIKey is SXZKAXVFFPJGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN6O2/c28-22-13-33-24-9-23(29)18(8-20(22)24)12-35-27(37)16-1-2-32-19(7-16)5-14-3-17-4-15(10-30)11-34-25(17)21(6-14)26(31)36/h1-4,6-9,11,13,33H,5,12H2,(H2,31,36)(H,35,37).

What are the key properties of 6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide?

6-[[4-[(3-chloro-6-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-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide is sourced from PubChem (CID 146325917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).