[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone

C30H36F3N5O — CID 162720284

IUPAC[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCC1CCC([C@H](N)c2nc3c(F)c(C4CN(Cc5ccccc5)CC4C(=O)N4CC(F)(F)C4)ccc3[nH]2)CC1
InChIInChI=1S/C30H36F3N5O/c1-18-7-9-20(10-8-18)26(34)28-35-24-12-11-21(25(31)27(24)36-28)22-14-37(13-19-5-3-2-4-6-19)15-23(22)29(39)38-16-30(32,33)17-38/h2-6,11-12,18,20,22-23,26H,7-10,13-17,34H2,1H3,(H,35,36)/t18?,20?,22?,23?,26-/m0/s1
InChIKeyRAWSAQRUYLHRDC-FIUMGJDASA-N
MW539.65 g/mol
LogP5.22
Rot. Bonds6

About [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone

[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 162720284) has the molecular formula C30H36F3N5O and a molecular weight of 539.65 g/mol. Its IUPAC name is [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID162720284
Molecular FormulaC30H36F3N5O
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC Name[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCC1CCC([C@H](N)c2nc3c(F)c(C4CN(Cc5ccccc5)CC4C(=O)N4CC(F)(F)C4)ccc3[nH]2)CC1
InChIInChI=1S/C30H36F3N5O/c1-18-7-9-20(10-8-18)26(34)28-35-24-12-11-21(25(31)27(24)36-28)22-14-37(13-19-5-3-2-4-6-19)15-23(22)29(39)38-16-30(32,33)17-38/h2-6,11-12,18,20,22-23,26H,7-10,13-17,34H2,1H3,(H,35,36)/t18?,20?,22?,23?,26-/m0/s1
InChIKeyRAWSAQRUYLHRDC-FIUMGJDASA-N
XLogP5.22
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 175196102
N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine
CID 175202506
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307
4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
CID 156624545
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117073640
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 162720284) is [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone is CC1CCC([C@H](N)c2nc3c(F)c(C4CN(Cc5ccccc5)CC4C(=O)N4CC(F)(F)C4)ccc3[nH]2)CC1.
What is the InChIKey of [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is RAWSAQRUYLHRDC-FIUMGJDASA-N. The full InChI is InChI=1S/C30H36F3N5O/c1-18-7-9-20(10-8-18)26(34)28-35-24-12-11-21(25(31)27(24)36-28)22-14-37(13-19-5-3-2-4-6-19)15-23(22)29(39)38-16-30(32,33)17-38/h2-6,11-12,18,20,22-23,26H,7-10,13-17,34H2,1H3,(H,35,36)/t18?,20?,22?,23?,26-/m0/s1.
What are the key properties of [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 539.65 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 162720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).