(2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

C27H31ClN4O — CID 24808474

IUPAC(2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C27H31ClN4O/c1-27(2,33)26-31-24-14-21(28)5-10-25(24)32(26)23-8-6-22(7-9-23)30-16-18-12-19-4-3-17(15-29)11-20(19)13-18/h3-5,10-11,14,18,22-23,30,33H,6-9,12-13,16H2,1-2H3/t18-,22?,23?/m0/s1
InChIKeyOKRHAYBIIRGRNK-NWLLBJEDSA-N
MW463.03 g/mol
LogP5.28
Rot. Bonds5

About (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

(2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 24808474) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID24808474
Molecular FormulaC27H31ClN4O
Molecular Weight463.03 g/mol
Exact Mass462.22
IUPAC Name(2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C27H31ClN4O/c1-27(2,33)26-31-24-14-21(28)5-10-25(24)32(26)23-8-6-22(7-9-23)30-16-18-12-19-4-3-17(15-29)11-20(19)13-18/h3-5,10-11,14,18,22-23,30,33H,6-9,12-13,16H2,1-2H3/t18-,22?,23?/m0/s1
InChIKeyOKRHAYBIIRGRNK-NWLLBJEDSA-N
XLogP5.28
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile 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

4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopentyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11318709
cis-(S)-2-(1-{4-[(5-Bromo-indan-2-ylmethyl)-amino]-cyclohexyl}-5-chloro-1H-benzoimidazol-2-yl)-propan-2-ol
CID 24952055
cis-2-(5-Chloro-1-{4-[(indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 24952056
cis-(S)-2-{[4-(2,5-Dimethyl-benzoimidazol-1-yl)-cyclohexylamino]-methyl}-indan-5-carbonitrile
CID 24952418
cis-(S)-2-({4-[2-(1-hydroxy-1-methyl-ethyl)-5-methyl-benzoimidazole-1-yl]-cyclohexylamino}-methyl)-indan-5-carbonitrile
CID 24952419
cis-(S)-2-{[4-(5-Fluoro-2-methyl-benzoimidazol-1-yl)-cyclohexylamino]-methyl}-indan-5-carbonitrile
CID 24952765
cis-2-(5-Chloro-1-{4-[(5-chloro-indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135478
(2R)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 59135482
cis-2-(5-Chloro-1-{4-[(5-trifluoromethyl-indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135486
cis-1-{4-[(5-Chloro-indan-2-ylmethyl)-amino]-cyclohexyl}-2-methyl-1H-benzoimidazole-5-carbonitrile
CID 59135492
6-chloro-1-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethylbenzimidazole
CID 177665330
2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 66877257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 24808474) is (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is CC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is OKRHAYBIIRGRNK-NWLLBJEDSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-27(2,33)26-31-24-14-21(28)5-10-25(24)32(26)23-8-6-22(7-9-23)30-16-18-12-19-4-3-17(15-29)11-20(19)13-18/h3-5,10-11,14,18,22-23,30,33H,6-9,12-13,16H2,1-2H3/t18-,22?,23?/m0/s1.
What are the key properties of (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 463.03 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 24808474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).