1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C27H27ClFN5O2 — CID 175953801

About 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 175953801) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• PubChem CID: 175953801
• Molecular Formula: C27H27ClFN5O2
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.18
• IUPAC Name: 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• SMILES: CC#CCN1CCC2(CC1)CNC(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1cccc(Cl)c1OC
• InChI: InChI=1S/C27H27ClFN5O2/c1-3-4-12-34-13-9-27(10-14-34)16-31-26(35)21-23(32-20-7-5-6-18(28)24(20)36-2)22(33-25(21)27)17-8-11-30-15-19(17)29/h5-8,11,15,32-33H,9-10,12-14,16H2,1-2H3,(H,31,35)
• InChIKey: KAEWRYVFQCFULD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The IUPAC name of 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 175953801) is 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

What is the SMILES notation for 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The canonical SMILES for 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is CC#CCN1CCC2(CC1)CNC(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1cccc(Cl)c1OC.

What is the InChIKey of 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The InChIKey is KAEWRYVFQCFULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-3-4-12-34-13-9-27(10-14-34)16-31-26(35)21-23(32-20-7-5-6-18(28)24(20)36-2)22(33-25(21)27)17-8-11-30-15-19(17)29/h5-8,11,15,32-33H,9-10,12-14,16H2,1-2H3,(H,31,35).

What are the key properties of 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 508.00 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 175953801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).