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

C35H46FN5O3 — CID 166842845

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-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-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842845) has the molecular formula C35H46FN5O3 and a molecular weight of 603.78 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-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-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842845
• Molecular Formula: C35H46FN5O3
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.36
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-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(CC2CN(c3ccc(C#N)cc3OC)C2)CC1
• InChI: InChI=1S/C35H46FN5O3/c1-43-33-18-25(20-37)10-11-32(33)41-22-26(23-41)21-39-16-12-27(13-17-39)35(24-40-14-5-15-40,28-6-3-7-29(36)19-28)30-8-4-9-31(30)38-34(42)44-2/h3,6-7,10-11,18-19,26-27,30-31H,4-5,8-9,12-17,21-24H2,1-2H3,(H,38,42)/t30-,31-,35-/m0/s1
• InChIKey: XKSXRNSPVBSVJC-WQDXIGEJSA-N
• XLogP: 5.02
• TPSA: 81.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-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-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842845) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-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-2-methoxyphenyl)azetidin-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-2-methoxyphenyl)azetidin-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(CC2CN(c3ccc(C#N)cc3OC)C2)CC1.

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

The InChIKey is XKSXRNSPVBSVJC-WQDXIGEJSA-N. The full InChI is InChI=1S/C35H46FN5O3/c1-43-33-18-25(20-37)10-11-32(33)41-22-26(23-41)21-39-16-12-27(13-17-39)35(24-40-14-5-15-40,28-6-3-7-29(36)19-28)30-8-4-9-31(30)38-34(42)44-2/h3,6-7,10-11,18-19,26-27,30-31H,4-5,8-9,12-17,21-24H2,1-2H3,(H,38,42)/t30-,31-,35-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-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-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 603.78 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).