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

C25H27FN4 — CID 24952765

IUPAC(2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1nc2cc(F)ccc2n1C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C25H27FN4/c1-16-29-24-13-21(26)4-9-25(24)30(16)23-7-5-22(6-8-23)28-15-18-11-19-3-2-17(14-27)10-20(19)12-18/h2-4,9-10,13,18,22-23,28H,5-8,11-12,15H2,1H3/t18-,22?,23?/m0/s1
InChIKeyKQTXWKJKIOAAAJ-NWLLBJEDSA-N
MW402.52 g/mol
LogP4.84
Rot. Bonds4

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

(2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 24952765) has the molecular formula C25H27FN4 and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID24952765
Molecular FormulaC25H27FN4
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Name(2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1nc2cc(F)ccc2n1C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C25H27FN4/c1-16-29-24-13-21(26)4-9-25(24)30(16)23-7-5-22(6-8-23)28-15-18-11-19-3-2-17(14-27)10-20(19)12-18/h2-4,9-10,13,18,22-23,28H,5-8,11-12,15H2,1H3/t18-,22?,23?/m0/s1
InChIKeyKQTXWKJKIOAAAJ-NWLLBJEDSA-N
XLogP4.84
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 24952765) is (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is Cc1nc2cc(F)ccc2n1C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is KQTXWKJKIOAAAJ-NWLLBJEDSA-N. The full InChI is InChI=1S/C25H27FN4/c1-16-29-24-13-21(26)4-9-25(24)30(16)23-7-5-22(6-8-23)28-15-18-11-19-3-2-17(14-27)10-20(19)12-18/h2-4,9-10,13,18,22-23,28H,5-8,11-12,15H2,1H3/t18-,22?,23?/m0/s1.
What are the key properties of (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 402.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-(5-fluoro-2-methylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 24952765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).