5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C26H34ClN5O3 — CID 135386751

IUPAC5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1
InChIInChI=1S/C26H34ClN5O3/c1-16-10-17(2)15-31(14-16)24(33)21-12-20(19(27)13-28-21)29-18-6-7-22-23(11-18)32(25(34)30(22)5)9-8-26(3,4)35/h6-7,11-13,16-17,35H,8-10,14-15H2,1-5H3,(H,28,29)/t16-,17+
InChIKeyVESKNZUWMISKIH-CALCHBBNSA-N
MW500.04 g/mol
LogP4.41
Rot. Bonds6

About 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386751) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386751
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1
InChIInChI=1S/C26H34ClN5O3/c1-16-10-17(2)15-31(14-16)24(33)21-12-20(19(27)13-28-21)29-18-6-7-22-23(11-18)32(25(34)30(22)5)9-8-26(3,4)35/h6-7,11-13,16-17,35H,8-10,14-15H2,1-5H3,(H,28,29)/t16-,17+
InChIKeyVESKNZUWMISKIH-CALCHBBNSA-N
XLogP4.41
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[(3-Chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386382
5-[(2,3-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385997
5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386269
5-[(3,5-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135387414
US12110286, Example 36f
CID 135385847
US12110286, Example 29a
CID 135386062
US12110286, Example 29d
CID 135386890
N-[4-(8a-methyl-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]-3-fluoropyridine-2-carboxamide
CID 67060280
N-[4-(8a-methyl-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]-3-fluoropyridine-2-carboxamide
CID 123819245
US12110286, Example 7d
CID 135386077
US12110286, Example 36c
CID 135386740
US12110286, Example 1a
CID 135387003

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386751) is 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1.
What is the InChIKey of 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is VESKNZUWMISKIH-CALCHBBNSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-16-10-17(2)15-31(14-16)24(33)21-12-20(19(27)13-28-21)29-18-6-7-22-23(11-18)32(25(34)30(22)5)9-8-26(3,4)35/h6-7,11-13,16-17,35H,8-10,14-15H2,1-5H3,(H,28,29)/t16-,17+.
What are the key properties of 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 500.04 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).