3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide

C17H14F5N5O2 — CID 166760957

IUPAC3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1cc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H14F5N5O2/c1-8(24-16(28)12-6-11(15(18)19)25-27(12)2)13-7-10(26-29-13)9-3-4-23-14(5-9)17(20,21)22/h3-8,15H,1-2H3,(H,24,28)/t8-/m0/s1
InChIKeyZRNCYDHMZKLSQM-QMMMGPOBSA-N
MW415.32 g/mol
LogP3.92
Rot. Bonds5

About 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide

3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide (PubChem CID 166760957) has the molecular formula C17H14F5N5O2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide
PubChem CID166760957
Molecular FormulaC17H14F5N5O2
Molecular Weight415.32 g/mol
Exact Mass415.11
IUPAC Name3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1cc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H14F5N5O2/c1-8(24-16(28)12-6-11(15(18)19)25-27(12)2)13-7-10(26-29-13)9-3-4-23-14(5-9)17(20,21)22/h3-8,15H,1-2H3,(H,24,28)/t8-/m0/s1
InChIKeyZRNCYDHMZKLSQM-QMMMGPOBSA-N
XLogP3.92
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)picolinamide
CID 57944963
(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(1H-pyrrol-2-yl)piperazin-2-one
CID 68158217
(2S)-N'-tert-butyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[2-[(3-pyrazol-1-ylbenzoyl)amino]ethyl]butanediamide
CID 153140370
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 156500156
5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
1-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 5299219
N-(cyclopropylmethyl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxamide
CID 24980474
N-(cyclopropylmethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24980536
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 24980540
N-(2-methoxyethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982195
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 24982225
(3S,6S)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(1H-pyrrol-3-yl)piperazin-2-one
CID 76321659

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide (CID 166760957) is 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)F)nn1C)c1cc(-c2ccnc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide?
The InChIKey is ZRNCYDHMZKLSQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H14F5N5O2/c1-8(24-16(28)12-6-11(15(18)19)25-27(12)2)13-7-10(26-29-13)9-3-4-23-14(5-9)17(20,21)22/h3-8,15H,1-2H3,(H,24,28)/t8-/m0/s1.
What are the key properties of 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide?
3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide has a molecular weight of 415.32 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 166760957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).