benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate

C30H27F3N6O2 — CID 156500400

IUPACbenzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2c2nccn2-c2ccccc2CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C30H27F3N6O2/c1-20-16-24(30(31,32)33)23(17-34)27(37-20)38-14-7-12-26(38)28-35-13-15-39(28)25-11-6-5-10-22(25)18-36-29(40)41-19-21-8-3-2-4-9-21/h2-6,8-11,13,15-16,26H,7,12,14,18-19H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyLORPFFLHEUPQBI-SANMLTNESA-N
MW560.58 g/mol
LogP6.23
Rot. Bonds7

About benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate

benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate (PubChem CID 156500400) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate
PubChem CID156500400
Molecular FormulaC30H27F3N6O2
Molecular Weight560.58 g/mol
Exact Mass560.21
IUPAC Namebenzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2c2nccn2-c2ccccc2CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C30H27F3N6O2/c1-20-16-24(30(31,32)33)23(17-34)27(37-20)38-14-7-12-26(38)28-35-13-15-39(28)25-11-6-5-10-22(25)18-36-29(40)41-19-21-8-3-2-4-9-21/h2-6,8-11,13,15-16,26H,7,12,14,18-19H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyLORPFFLHEUPQBI-SANMLTNESA-N
XLogP6.23
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate 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

6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 172555062
(2S)-2-[1-[2-(aminomethyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 156500371
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 175589738
benzyl N-(2-methyl-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)carbamate
CID 58304090
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853
N-[[6-[1-(3-phenylpropyl)pyrrolidin-2-yl]-4-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 110253855
2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
CID 155385397
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
CID 175520705
2-[2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]imidazol-1-yl]acetamide
CID 72868172
diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
CID 72533168
benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541138
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
CID 175520723

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate (CID 156500400) is benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate is Cc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2c2nccn2-c2ccccc2CNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is LORPFFLHEUPQBI-SANMLTNESA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-20-16-24(30(31,32)33)23(17-34)27(37-20)38-14-7-12-26(38)28-35-13-15-39(28)25-11-6-5-10-22(25)18-36-29(40)41-19-21-8-3-2-4-9-21/h2-6,8-11,13,15-16,26H,7,12,14,18-19H2,1H3,(H,36,40)/t26-/m0/s1.
What are the key properties of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 560.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 156500400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).