(2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C27H30F5N5O3 — CID 171567091

IUPAC(2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1C[C@@H](C(=O)N[C@H](C#N)c2cncc3c(F)c(F)ccc23)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C27H30F5N5O3/c1-13(2)14-8-20(37(12-14)24(39)22(26(3,4)5)36-25(40)27(30,31)32)23(38)35-19(9-33)16-10-34-11-17-15(16)6-7-18(28)21(17)29/h6-7,10-11,13-14,19-20,22H,8,12H2,1-5H3,(H,35,38)(H,36,40)/t14?,19-,20+,22-/m1/s1
InChIKeyGDSSSEUZEUIZMC-OCGVQZMSSA-N
MW567.56 g/mol
LogP4.16
Rot. Bonds6

About (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 171567091) has the molecular formula C27H30F5N5O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID171567091
Molecular FormulaC27H30F5N5O3
Molecular Weight567.56 g/mol
Exact Mass567.23
IUPAC Name(2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1C[C@@H](C(=O)N[C@H](C#N)c2cncc3c(F)c(F)ccc23)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C27H30F5N5O3/c1-13(2)14-8-20(37(12-14)24(39)22(26(3,4)5)36-25(40)27(30,31)32)23(38)35-19(9-33)16-10-34-11-17-15(16)6-7-18(28)21(17)29/h6-7,10-11,13-14,19-20,22H,8,12H2,1-5H3,(H,35,38)(H,36,40)/t14?,19-,20+,22-/m1/s1
InChIKeyGDSSSEUZEUIZMC-OCGVQZMSSA-N
XLogP4.16
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
CID 71655624
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
CID 71655626
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-8-carboxamide
CID 71655627
US9346814, Ref Cmpd No 8
CID 78140062
N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylpyridine-4-carboxamide
CID 152262731
N-[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylpyridine-4-carboxamide
CID 152262732
(2S)-N-isoquinolin-5-yl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;methanoic acid
CID 44182264
US9346814, Ref Cmpd No 10
CID 78140064
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 12
CID 167451196
US20240336610, Example 29
CID 167451200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 171567091) is (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1C[C@@H](C(=O)N[C@H](C#N)c2cncc3c(F)c(F)ccc23)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.
What is the InChIKey of (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is GDSSSEUZEUIZMC-OCGVQZMSSA-N. The full InChI is InChI=1S/C27H30F5N5O3/c1-13(2)14-8-20(37(12-14)24(39)22(26(3,4)5)36-25(40)27(30,31)32)23(38)35-19(9-33)16-10-34-11-17-15(16)6-7-18(28)21(17)29/h6-7,10-11,13-14,19-20,22H,8,12H2,1-5H3,(H,35,38)(H,36,40)/t14?,19-,20+,22-/m1/s1.
What are the key properties of (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?
(2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 171567091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).