tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate

C30H30F2N6O2 — CID 139392813

About tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 139392813) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 139392813
• Molecular Formula: C30H30F2N6O2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate
• SMILES: CCn1c(-c2cncc(-c3ccc(F)c(C#N)c3)c2N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(F)cccc21
• InChI: InChI=1S/C30H30F2N6O2/c1-5-38-25-8-6-7-24(32)26(25)36-28(38)22-16-34-15-21(18-9-10-23(31)19(13-18)14-33)27(22)37-12-11-20(17-37)35-29(39)40-30(2,3)4/h6-10,13,15-16,20H,5,11-12,17H2,1-4H3,(H,35,39)/t20-/m0/s1
• InChIKey: MUUURNHIPIUTKE-FQEVSTJZSA-N
• XLogP: 6.04
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate (CID 139392813) is tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate is CCn1c(-c2cncc(-c3ccc(F)c(C#N)c3)c2N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(F)cccc21.

What is the InChIKey of tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate?

The InChIKey is MUUURNHIPIUTKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-5-38-25-8-6-7-24(32)26(25)36-28(38)22-16-34-15-21(18-9-10-23(31)19(13-18)14-33)27(22)37-12-11-20(17-37)35-29(39)40-30(2,3)4/h6-10,13,15-16,20H,5,11-12,17H2,1-4H3,(H,35,39)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 544.61 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139392813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).