methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C35H43F3N6O3 — CID 137410748

About methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 137410748) has the molecular formula C35H43F3N6O3 and a molecular weight of 652.76 g/mol. Its IUPAC name is methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 137410748
• Molecular Formula: C35H43F3N6O3
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.33
• IUPAC Name: methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CCCN3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCC1
• InChI: InChI=1S/C35H43F3N6O3/c1-47-35(46)41-31(21-9-3-4-10-21)34(45)44-16-8-12-30(44)33-39-27-19-23(24(36)20-28(27)40-33)29-11-7-15-43(29)22-17-25(37)32(26(38)18-22)42-13-5-2-6-14-42/h17-21,29-31H,2-16H2,1H3,(H,39,40)(H,41,46)/t29-,30+,31?/m1/s1
• InChIKey: OOLCDUQBNRLPBL-AWZUCMKVSA-N
• XLogP: 6.89
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 137410748) is methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CCCN3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCC1.

What is the InChIKey of methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is OOLCDUQBNRLPBL-AWZUCMKVSA-N. The full InChI is InChI=1S/C35H43F3N6O3/c1-47-35(46)41-31(21-9-3-4-10-21)34(45)44-16-8-12-30(44)33-39-27-19-23(24(36)20-28(27)40-33)29-11-7-15-43(29)22-17-25(37)32(26(38)18-22)42-13-5-2-6-14-42/h17-21,29-31H,2-16H2,1H3,(H,39,40)(H,41,46)/t29-,30+,31?/m1/s1.

What are the key properties of methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 652.76 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 137410748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).