tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

C31H37ClFN7O2 — CID 171804636

About tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 171804636) has the molecular formula C31H37ClFN7O2 and a molecular weight of 594.14 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 171804636
• Molecular Formula: C31H37ClFN7O2
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.27
• IUPAC Name: tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(F)cc(-c2cnc(NCCN)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C31H37ClFN7O2/c1-18-13-19(15-21(33)14-18)23-17-36-28(35-10-9-34)26(29-38-24-6-5-20(32)16-25(24)39-29)27(23)40-11-7-22(8-12-40)37-30(41)42-31(2,3)4/h5-6,13-17,22H,7-12,34H2,1-4H3,(H,35,36)(H,37,41)(H,38,39)
• InChIKey: KTNSVAISCJMAII-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (CID 171804636) is tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is Cc1cc(F)cc(-c2cnc(NCCN)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is KTNSVAISCJMAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN7O2/c1-18-13-19(15-21(33)14-18)23-17-36-28(35-10-9-34)26(29-38-24-6-5-20(32)16-25(24)39-29)27(23)40-11-7-22(8-12-40)37-30(41)42-31(2,3)4/h5-6,13-17,22H,7-12,34H2,1-4H3,(H,35,36)(H,37,41)(H,38,39).

What are the key properties of tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 594.14 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171804636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).