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

IUPACtert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1cc(F)cc(-c2cnc(NCCN)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=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)
InChIKeyKTNSVAISCJMAII-UHFFFAOYSA-N
MW594.14 g/mol
LogP6.26
Rot. Bonds7

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 Nametert-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 CID171804636
Molecular FormulaC31H37ClFN7O2
Molecular Weight594.14 g/mol
Exact Mass593.27
IUPAC Nametert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1cc(F)cc(-c2cnc(NCCN)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=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)
InChIKeyKTNSVAISCJMAII-UHFFFAOYSA-N
XLogP6.26
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).