5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane

C27H39F2N5O4 — CID 167446095

IUPAC5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
SMILESCC(C)C.CC(NC(=O)C(F)(F)C(C)C)C(=O)N(C)CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C23H29F2N5O4.C4H10/c1-14(2)23(24,25)22(34)27-15(3)21(33)29(4)13-19(31)30-12-16(10-18(30)11-26)20(32)28-17-8-6-5-7-9-17;1-4(2)3/h5-9,14-16,18H,10,12-13H2,1-4H3,(H,27,34)(H,28,32);4H,1-3H3
InChIKeyVQMJAMKQHDXLKG-UHFFFAOYSA-N
MW535.64 g/mol
LogP3.28
Rot. Bonds8

About 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane

5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane (PubChem CID 167446095) has the molecular formula C27H39F2N5O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane.

Molecular Properties

Compound Name5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
PubChem CID167446095
Molecular FormulaC27H39F2N5O4
Molecular Weight535.64 g/mol
Exact Mass535.30
IUPAC Name5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
SMILESCC(C)C.CC(NC(=O)C(F)(F)C(C)C)C(=O)N(C)CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C23H29F2N5O4.C4H10/c1-14(2)23(24,25)22(34)27-15(3)21(33)29(4)13-19(31)30-12-16(10-18(30)11-26)20(32)28-17-8-6-5-7-9-17;1-4(2)3/h5-9,14-16,18H,10,12-13H2,1-4H3,(H,27,34)(H,28,32);4H,1-3H3
InChIKeyVQMJAMKQHDXLKG-UHFFFAOYSA-N
XLogP3.28
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 166487967
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(difluoromethyl)-8-fluoro-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 163372903
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
The IUPAC name of 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane (CID 167446095) is 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane.
What is the SMILES notation for 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
The canonical SMILES for 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane is CC(C)C.CC(NC(=O)C(F)(F)C(C)C)C(=O)N(C)CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N.
What is the InChIKey of 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
The InChIKey is VQMJAMKQHDXLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O4.C4H10/c1-14(2)23(24,25)22(34)27-15(3)21(33)29(4)13-19(31)30-12-16(10-18(30)11-26)20(32)28-17-8-6-5-7-9-17;1-4(2)3/h5-9,14-16,18H,10,12-13H2,1-4H3,(H,27,34)(H,28,32);4H,1-3H3.
What are the key properties of 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane has a molecular weight of 535.64 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane is sourced from PubChem (CID 167446095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).