(2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide

C25H21F5N4O2S — CID 78322122

IUPAC(2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide
SMILESCc1csc(-c2cccc([C@H](N[C@@H](Cc3cc(F)c(O)c(F)c3)C(=O)NC3(C#N)CC3)C(F)(F)F)c2)n1
InChIInChI=1S/C25H21F5N4O2S/c1-13-11-37-23(32-13)16-4-2-3-15(10-16)21(25(28,29)30)33-19(22(36)34-24(12-31)5-6-24)9-14-7-17(26)20(35)18(27)8-14/h2-4,7-8,10-11,19,21,33,35H,5-6,9H2,1H3,(H,34,36)/t19-,21-/m0/s1
InChIKeyHRKBMSHUHBQIMR-FPOVZHCZSA-N
MW536.53 g/mol
LogP5.08
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide

(2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide (PubChem CID 78322122) has the molecular formula C25H21F5N4O2S and a molecular weight of 536.53 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide
PubChem CID78322122
Molecular FormulaC25H21F5N4O2S
Molecular Weight536.53 g/mol
Exact Mass536.13
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide
SMILESCc1csc(-c2cccc([C@H](N[C@@H](Cc3cc(F)c(O)c(F)c3)C(=O)NC3(C#N)CC3)C(F)(F)F)c2)n1
InChIInChI=1S/C25H21F5N4O2S/c1-13-11-37-23(32-13)16-4-2-3-15(10-16)21(25(28,29)30)33-19(22(36)34-24(12-31)5-6-24)9-14-7-17(26)20(35)18(27)8-14/h2-4,7-8,10-11,19,21,33,35H,5-6,9H2,1H3,(H,34,36)/t19-,21-/m0/s1
InChIKeyHRKBMSHUHBQIMR-FPOVZHCZSA-N
XLogP5.08
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide (CID 78322122) is (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide is Cc1csc(-c2cccc([C@H](N[C@@H](Cc3cc(F)c(O)c(F)c3)C(=O)NC3(C#N)CC3)C(F)(F)F)c2)n1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide?
The InChIKey is HRKBMSHUHBQIMR-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H21F5N4O2S/c1-13-11-37-23(32-13)16-4-2-3-15(10-16)21(25(28,29)30)33-19(22(36)34-24(12-31)5-6-24)9-14-7-17(26)20(35)18(27)8-14/h2-4,7-8,10-11,19,21,33,35H,5-6,9H2,1H3,(H,34,36)/t19-,21-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide?
(2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide has a molecular weight of 536.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]propanamide is sourced from PubChem (CID 78322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).