methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C35H46FN5O2 — CID 146511505

About methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511505) has the molecular formula C35H46FN5O2 and a molecular weight of 587.78 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 146511505
• Molecular Formula: C35H46FN5O2
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.36
• IUPAC Name: methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(C2CC[C@H](Nc3ccc(C#N)cc3)C2)CC1
• InChI: InChI=1S/C35H46FN5O2/c1-43-34(42)39-33-8-3-7-32(33)35(24-40-17-4-18-40,27-5-2-6-28(36)21-27)26-15-19-41(20-16-26)31-14-13-30(22-31)38-29-11-9-25(23-37)10-12-29/h2,5-6,9-12,21,26,30-33,38H,3-4,7-8,13-20,22,24H2,1H3,(H,39,42)/t30-,31?,32-,33-,35?/m0/s1
• InChIKey: FHPWFTMBVBVHGI-NWNWPMNUSA-N
• XLogP: 5.91
• TPSA: 80.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511505) is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(C2CC[C@H](Nc3ccc(C#N)cc3)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is FHPWFTMBVBVHGI-NWNWPMNUSA-N. The full InChI is InChI=1S/C35H46FN5O2/c1-43-34(42)39-33-8-3-7-32(33)35(24-40-17-4-18-40,27-5-2-6-28(36)21-27)26-15-19-41(20-16-26)31-14-13-30(22-31)38-29-11-9-25(23-37)10-12-29/h2,5-6,9-12,21,26,30-33,38H,3-4,7-8,13-20,22,24H2,1H3,(H,39,42)/t30-,31?,32-,33-,35?/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 587.78 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).