N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H21F3N6O3S — CID 58832667

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)nc1C
InChIInChI=1S/C21H21F3N6O3S/c1-10(25)18(32)26-9-13-5-4-6-14(7-13)30-15(8-16(29-30)21(22,23)24)19(33)28-20-27-11(2)17(34-20)12(3)31/h4-8,10H,9,25H2,1-3H3,(H,26,32)(H,27,28,33)/t10-/m0/s1
InChIKeyFHWKUDJALZDCHT-JTQLQIEISA-N
MW494.50 g/mol
LogP3.07
Rot. Bonds7

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58832667) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58832667
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)nc1C
InChIInChI=1S/C21H21F3N6O3S/c1-10(25)18(32)26-9-13-5-4-6-14(7-13)30-15(8-16(29-30)21(22,23)24)19(33)28-20-27-11(2)17(34-20)12(3)31/h4-8,10H,9,25H2,1-3H3,(H,26,32)(H,27,28,33)/t10-/m0/s1
InChIKeyFHWKUDJALZDCHT-JTQLQIEISA-N
XLogP3.07
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832609
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832671
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832646
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832549
(2S)-2-amino-N-[[3-[5-(5-quinolin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832642
1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578467
(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832558
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 143251914
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxamide
CID 22331944
[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid
CID 69453935

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58832667) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FHWKUDJALZDCHT-JTQLQIEISA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-10(25)18(32)26-9-13-5-4-6-14(7-13)30-15(8-16(29-30)21(22,23)24)19(33)28-20-27-11(2)17(34-20)12(3)31/h4-8,10H,9,25H2,1-3H3,(H,26,32)(H,27,28,33)/t10-/m0/s1.
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58832667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).