N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide

C27H24ClFN6O2 — CID 166938441

About N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide (PubChem CID 166938441) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide
• PubChem CID: 166938441
• Molecular Formula: C27H24ClFN6O2
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide
• SMILES: CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cc1F)n1cc(C(=O)NC2CC(c3cc(Cl)ccc3C#N)C2)cn1
• InChI: InChI=1S/C27H24ClFN6O2/c1-14(25-24(29)8-21(11-31-25)34-12-17-6-23(17)27(34)37)35-13-18(10-32-35)26(36)33-20-4-16(5-20)22-7-19(28)3-2-15(22)9-30/h2-3,7-8,10-11,13-14,16-17,20,23H,4-6,12H2,1H3,(H,33,36)/t14?,16?,17-,20?,23-/m1/s1
• InChIKey: YTZTXYAFPCVHBB-BQIMYISRSA-N
• XLogP: 4.21
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide?

The IUPAC name of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide (CID 166938441) is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide is CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cc1F)n1cc(C(=O)NC2CC(c3cc(Cl)ccc3C#N)C2)cn1.

What is the InChIKey of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide?

The InChIKey is YTZTXYAFPCVHBB-BQIMYISRSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-14(25-24(29)8-21(11-31-25)34-12-17-6-23(17)27(34)37)35-13-18(10-32-35)26(36)33-20-4-16(5-20)22-7-19(28)3-2-15(22)9-30/h2-3,7-8,10-11,13-14,16-17,20,23H,4-6,12H2,1H3,(H,33,36)/t14?,16?,17-,20?,23-/m1/s1.

What are the key properties of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide?

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 166938441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).