4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C27H28ClFN6O — CID 171623193

About 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171623193) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171623193
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4c(F)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
• InChI: InChI=1S/C27H28ClFN6O/c1-33-16-30-32-25(33)27(14-26(15-27)7-8-26)17-5-4-6-18(11-17)35-12-19(28)21-22(29)20(31-23(21)24(35)36)13-34-9-2-3-10-34/h4-6,11-12,16,31H,2-3,7-10,13-15H2,1H3
• InChIKey: NMWXFNNIHGQZDW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 71.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171623193) is 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4c(F)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1.

What is the InChIKey of 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is NMWXFNNIHGQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-33-16-30-32-25(33)27(14-26(15-27)7-8-26)17-5-4-6-18(11-17)35-12-19(28)21-22(29)20(31-23(21)24(35)36)13-34-9-2-3-10-34/h4-6,11-12,16,31H,2-3,7-10,13-15H2,1H3.

What are the key properties of 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 507.01 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171623193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).