N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C24H22F8N4O3S — CID 138475287

IUPACN-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1nc(C(=O)NC2CCC2)sc1-c1ccc(C(N=O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C24H22F8N4O3S/c1-11-4-3-9-36(11)21(38)16-17(40-20(34-16)19(37)33-13-5-2-6-13)14-8-7-12(10-15(14)18(25)26)22(35-39,23(27,28)29)24(30,31)32/h7-8,10-11,13,18H,2-6,9H2,1H3,(H,33,37)/t11-/m0/s1
InChIKeyMVWQDTYJRLWYRH-NSHDSACASA-N
MW598.52 g/mol
LogP6.74
Rot. Bonds7

About N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 138475287) has the molecular formula C24H22F8N4O3S and a molecular weight of 598.52 g/mol. Its IUPAC name is N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
PubChem CID138475287
Molecular FormulaC24H22F8N4O3S
Molecular Weight598.52 g/mol
Exact Mass598.13
IUPAC NameN-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1nc(C(=O)NC2CCC2)sc1-c1ccc(C(N=O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C24H22F8N4O3S/c1-11-4-3-9-36(11)21(38)16-17(40-20(34-16)19(37)33-13-5-2-6-13)14-8-7-12(10-15(14)18(25)26)22(35-39,23(27,28)29)24(30,31)32/h7-8,10-11,13,18H,2-6,9H2,1H3,(H,33,37)/t11-/m0/s1
InChIKeyMVWQDTYJRLWYRH-NSHDSACASA-N
XLogP6.74
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 138475275
5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-methylcyclopropyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121307786
5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303440
5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide
CID 121303420
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3-methylsulfonylcyclobutyl)-1,3-thiazole-2-carboxamide
CID 121303242
cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 145391857
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-(2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 138475289
[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 121303858
N-(cyclopropylmethyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121307703
5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391680
5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391792
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303342

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 138475287) is N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NC2CCC2)sc1-c1ccc(C(N=O)(C(F)(F)F)C(F)(F)F)cc1C(F)F.
What is the InChIKey of N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The InChIKey is MVWQDTYJRLWYRH-NSHDSACASA-N. The full InChI is InChI=1S/C24H22F8N4O3S/c1-11-4-3-9-36(11)21(38)16-17(40-20(34-16)19(37)33-13-5-2-6-13)14-8-7-12(10-15(14)18(25)26)22(35-39,23(27,28)29)24(30,31)32/h7-8,10-11,13,18H,2-6,9H2,1H3,(H,33,37)/t11-/m0/s1.
What are the key properties of N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 598.52 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 138475287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).