(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide

C32H35F2N5O4 — CID 171608680

IUPAC(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide
SMILESCOc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C)c12
InChIInChI=1S/C32H35F2N5O4/c1-31(2,3)27(38-30(42)32(4,33)34)29(41)39-15-14-21(19-10-7-6-8-11-19)26(39)28(40)37-23(16-35)22-18-36-17-20-12-9-13-24(43-5)25(20)22/h6-13,17-18,21,23,26-27H,14-15H2,1-5H3,(H,37,40)(H,38,42)/t21-,23?,26+,27-/m1/s1
InChIKeyRAJMQZBHSUFYJG-BVFCCAPYSA-N
MW591.66 g/mol
LogP4.50
Rot. Bonds8

About (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide

(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 171608680) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide
PubChem CID171608680
Molecular FormulaC32H35F2N5O4
Molecular Weight591.66 g/mol
Exact Mass591.27
IUPAC Name(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide
SMILESCOc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C)c12
InChIInChI=1S/C32H35F2N5O4/c1-31(2,3)27(38-30(42)32(4,33)34)29(41)39-15-14-21(19-10-7-6-8-11-19)26(39)28(40)37-23(16-35)22-18-36-17-20-12-9-13-24(43-5)25(20)22/h6-13,17-18,21,23,26-27H,14-15H2,1-5H3,(H,37,40)(H,38,42)/t21-,23?,26+,27-/m1/s1
InChIKeyRAJMQZBHSUFYJG-BVFCCAPYSA-N
XLogP4.50
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4S)-N-tert-butyl-3-[(3S)-3-[[(2S)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-butanoyl]amino]-2-oxo-4-phenyl-butanoyl]oxazolidine-4-carboxamide
CID 482907
(4S,5S)-N-tert-butyl-3-[(3S)-3-[[(2S)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-butanoyl]amino]-2-oxo-4-phenyl-butanoyl]-5-methyl-oxazolidine-4-carboxamide
CID 482910
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-butanoyl]amino]-4-phenyl-butanoyl]pyrrolidine-2-carboxamide
CID 501861
4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)pyridin-3-yl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile
CID 24989716
(2S)-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 66644666
N-[(2S)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 66644667
(2R)-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 66644756
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 66644782
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[5-(difluoromethoxy)isoquinolin-1-yl]oxy-N-[(1R,2S)-2-ethenyl-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 68249351
(1R)-N-[3,5-difluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316282
Cyclohexyl-[4-(2-methoxypropan-2-yl)-3-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532396
Cyclohexyl-[2-(2-methoxy-3-pyridinyl)-3-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]methanone
CID 134532507

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide (CID 171608680) is (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide is COc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)[C@@H](NC(=O)C(C)(F)F)C(C)(C)C)c12.
What is the InChIKey of (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide?
The InChIKey is RAJMQZBHSUFYJG-BVFCCAPYSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-31(2,3)27(38-30(42)32(4,33)34)29(41)39-15-14-21(19-10-7-6-8-11-19)26(39)28(40)37-23(16-35)22-18-36-17-20-12-9-13-24(43-5)25(20)22/h6-13,17-18,21,23,26-27H,14-15H2,1-5H3,(H,37,40)(H,38,42)/t21-,23?,26+,27-/m1/s1.
What are the key properties of (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide?
(2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[cyano-(5-methoxyisoquinolin-4-yl)methyl]-1-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 171608680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).