methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C38H47F2N7O2 — CID 166842671

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842671) has the molecular formula C38H47F2N7O2 and a molecular weight of 671.84 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842671
• Molecular Formula: C38H47F2N7O2
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.38
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(Cn4ccnc4)c3)C2)CC1
• InChI: InChI=1S/C38H47F2N7O2/c1-49-36(48)43-35-8-3-7-34(35)38(26-44-14-4-15-44,31-5-2-6-32(39)20-31)30-11-16-45(17-12-30)23-37(40)24-47(25-37)33-10-9-28(21-41)29(19-33)22-46-18-13-42-27-46/h2,5-6,9-10,13,18-20,27,30,34-35H,3-4,7-8,11-12,14-17,22-26H2,1H3,(H,43,48)/t34-,35-,38-/m0/s1
• InChIKey: JDFREBCWZBYERK-XFKJAIHHSA-N
• XLogP: 5.35
• TPSA: 89.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842671) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(C#N)c(Cn4ccnc4)c3)C2)CC1.

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

The InChIKey is JDFREBCWZBYERK-XFKJAIHHSA-N. The full InChI is InChI=1S/C38H47F2N7O2/c1-49-36(48)43-35-8-3-7-34(35)38(26-44-14-4-15-44,31-5-2-6-32(39)20-31)30-11-16-45(17-12-30)23-37(40)24-47(25-37)33-10-9-28(21-41)29(19-33)22-46-18-13-42-27-46/h2,5-6,9-10,13,18-20,27,30,34-35H,3-4,7-8,11-12,14-17,22-26H2,1H3,(H,43,48)/t34-,35-,38-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 671.84 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(imidazol-1-ylmethyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).