1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

C31H32F3N5O2S — CID 11180897

IUPAC1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)Nc4nccs4)CC3)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C31H32F3N5O2S/c1-29(2,34)17-23(26(40)39-30(18-35)11-12-30)37-24(25(32)33)21-5-3-19(4-6-21)20-7-9-22(10-8-20)31(13-14-31)27(41)38-28-36-15-16-42-28/h3-10,15-16,23-25,37H,11-14,17H2,1-2H3,(H,39,40)(H,36,38,41)/t23-,24-/m0/s1
InChIKeyGHFPOTYCMDTVRO-ZEQRLZLVSA-N
MW595.69 g/mol
LogP6.06
Rot. Bonds12

About 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 11180897) has the molecular formula C31H32F3N5O2S and a molecular weight of 595.69 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID11180897
Molecular FormulaC31H32F3N5O2S
Molecular Weight595.69 g/mol
Exact Mass595.22
IUPAC Name1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)Nc4nccs4)CC3)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C31H32F3N5O2S/c1-29(2,34)17-23(26(40)39-30(18-35)11-12-30)37-24(25(32)33)21-5-3-19(4-6-21)20-7-9-22(10-8-20)31(13-14-31)27(41)38-28-36-15-16-42-28/h3-10,15-16,23-25,37H,11-14,17H2,1-2H3,(H,39,40)(H,36,38,41)/t23-,24-/m0/s1
InChIKeyGHFPOTYCMDTVRO-ZEQRLZLVSA-N
XLogP6.06
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (CID 11180897) is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)Nc4nccs4)CC3)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is GHFPOTYCMDTVRO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H32F3N5O2S/c1-29(2,34)17-23(26(40)39-30(18-35)11-12-30)37-24(25(32)33)21-5-3-19(4-6-21)20-7-9-22(10-8-20)31(13-14-31)27(41)38-28-36-15-16-42-28/h3-10,15-16,23-25,37H,11-14,17H2,1-2H3,(H,39,40)(H,36,38,41)/t23-,24-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 11180897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).