1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

C27H23ClF4N4O — CID 58921025

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58921025) has the molecular formula C27H23ClF4N4O and a molecular weight of 530.95 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
• PubChem CID: 58921025
• Molecular Formula: C27H23ClF4N4O
• Molecular Weight: 530.95 g/mol
• Exact Mass: 530.15
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
• SMILES: N#Cc1cccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C27H23ClF4N4O/c28-21-8-9-24(34-16-21)26(14-17-4-3-5-18(10-17)15-33,36-25(37)35-23-6-1-2-7-23)19-11-20(27(30,31)32)13-22(29)12-19/h3-5,8-13,16,23H,1-2,6-7,14H2,(H2,35,36,37)/t26-/m0/s1
• InChIKey: SKNNBGQHXXXJKO-SANMLTNESA-N
• XLogP: 6.49
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (CID 58921025) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is N#Cc1cccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?

The InChIKey is SKNNBGQHXXXJKO-SANMLTNESA-N. The full InChI is InChI=1S/C27H23ClF4N4O/c28-21-8-9-24(34-16-21)26(14-17-4-3-5-18(10-17)15-33,36-25(37)35-23-6-1-2-7-23)19-11-20(27(30,31)32)13-22(29)12-19/h3-5,8-13,16,23H,1-2,6-7,14H2,(H2,35,36,37)/t26-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 530.95 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58921025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).