3,4-dichloro-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

C27H28Cl2N6O — CID 171623230

About 3,4-dichloro-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

3,4-dichloro-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 171623230) has the molecular formula C27H28Cl2N6O and a molecular weight of 523.47 g/mol. Its IUPAC name is 3,4-dichloro-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: 3,4-dichloro-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: 171623230
• Molecular Formula: C27H28Cl2N6O
• Molecular Weight: 523.47 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3,4-dichloro-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(Cl)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
• InChI: InChI=1S/C27H28Cl2N6O/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: NWSVAEQTLPUAKA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 71.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-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 3,4-dichloro-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 171623230) is 3,4-dichloro-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 3,4-dichloro-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 3,4-dichloro-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(Cl)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1.

What is the InChIKey of 3,4-dichloro-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 NWSVAEQTLPUAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O/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 3,4-dichloro-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?

3,4-dichloro-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 523.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-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 171623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).