3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide

C32H42N6O3 — CID 58111902

IUPAC3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(-c2cn(C(=O)N(C)C)c3ccccc23)ncn1)C1CCCCC1
InChIInChI=1S/C32H42N6O3/c1-5-21(2)30(39)35-29(22-12-7-6-8-13-22)31(40)37-17-11-16-28(37)26-18-25(33-20-34-26)24-19-38(32(41)36(3)4)27-15-10-9-14-23(24)27/h9-10,14-15,18-22,28-29H,5-8,11-13,16-17H2,1-4H3,(H,35,39)
InChIKeyXZEHRRGROFZTHN-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.40
Rot. Bonds7

About 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide

3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide (PubChem CID 58111902) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide.

Molecular Properties

Compound Name3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide
PubChem CID58111902
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Name3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(-c2cn(C(=O)N(C)C)c3ccccc23)ncn1)C1CCCCC1
InChIInChI=1S/C32H42N6O3/c1-5-21(2)30(39)35-29(22-12-7-6-8-13-22)31(40)37-17-11-16-28(37)26-18-25(33-20-34-26)24-19-38(32(41)36(3)4)27-15-10-9-14-23(24)27/h9-10,14-15,18-22,28-29H,5-8,11-13,16-17H2,1-4H3,(H,35,39)
InChIKeyXZEHRRGROFZTHN-UHFFFAOYSA-N
XLogP5.40
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide 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

N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
CID 58111985
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58515400
N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111971
N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111978
N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylpropanamide
CID 90084811
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
CID 158895565
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111977
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111951
N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111873

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide?
The IUPAC name of 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide (CID 58111902) is 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide.
What is the SMILES notation for 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide?
The canonical SMILES for 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(-c2cn(C(=O)N(C)C)c3ccccc23)ncn1)C1CCCCC1.
What is the InChIKey of 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide?
The InChIKey is XZEHRRGROFZTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-5-21(2)30(39)35-29(22-12-7-6-8-13-22)31(40)37-17-11-16-28(37)26-18-25(33-20-34-26)24-19-38(32(41)36(3)4)27-15-10-9-14-23(24)27/h9-10,14-15,18-22,28-29H,5-8,11-13,16-17H2,1-4H3,(H,35,39).
What are the key properties of 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide?
3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide is sourced from PubChem (CID 58111902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).