(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine

C20H23FN4 — CID 175050362

IUPAC(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine
SMILESCC1CCC([C@H](N)c2nc3c(F)c(-c4cccnc4)ccc3[nH]2)CC1
InChIInChI=1S/C20H23FN4/c1-12-4-6-13(7-5-12)18(22)20-24-16-9-8-15(17(21)19(16)25-20)14-3-2-10-23-11-14/h2-3,8-13,18H,4-7,22H2,1H3,(H,24,25)/t12?,13?,18-/m0/s1
InChIKeyKXFKAMKMOLSCKP-KJBLDROHSA-N
MW338.43 g/mol
LogP4.59
Rot. Bonds3

About (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine

(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine (PubChem CID 175050362) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound Name(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine
PubChem CID175050362
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine
SMILESCC1CCC([C@H](N)c2nc3c(F)c(-c4cccnc4)ccc3[nH]2)CC1
InChIInChI=1S/C20H23FN4/c1-12-4-6-13(7-5-12)18(22)20-24-16-9-8-15(17(21)19(16)25-20)14-3-2-10-23-11-14/h2-3,8-13,18H,4-7,22H2,1H3,(H,24,25)/t12?,13?,18-/m0/s1
InChIKeyKXFKAMKMOLSCKP-KJBLDROHSA-N
XLogP4.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-N,N-dimethylbenzamide
CID 155664759
2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile
CID 155315311
methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate
CID 155664744
ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate
CID 155315376
ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate
CID 142620726
5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
CID 155315465
(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine
CID 175194309
(R)-(4-methylcyclohexyl)-pyridin-4-ylmethanamine
CID 96735910
(4-methylcyclohexyl)-pyrazin-2-ylmethanamine
CID 63967981
N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 158053718
1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine
CID 112556492
3-(2-fluoro-3-pyridin-4-ylphenyl)pyridine
CID 46316510

Frequently Asked Questions

What is the IUPAC name of (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine?
The IUPAC name of (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine (CID 175050362) is (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine?
The canonical SMILES for (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine is CC1CCC([C@H](N)c2nc3c(F)c(-c4cccnc4)ccc3[nH]2)CC1.
What is the InChIKey of (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine?
The InChIKey is KXFKAMKMOLSCKP-KJBLDROHSA-N. The full InChI is InChI=1S/C20H23FN4/c1-12-4-6-13(7-5-12)18(22)20-24-16-9-8-15(17(21)19(16)25-20)14-3-2-10-23-11-14/h2-3,8-13,18H,4-7,22H2,1H3,(H,24,25)/t12?,13?,18-/m0/s1.
What are the key properties of (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine?
(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine has a molecular weight of 338.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 175050362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).