N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H14F7N5O2 — CID 177049892

IUPACN-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2nc(-c3cc(C(F)(F)F)ncc3F)oc21
InChIInChI=1S/C19H14F7N5O2/c1-31-12(6-14(30-31)19(24,25)26)16(32)28-10-3-2-4-11-15(10)33-17(29-11)8-5-13(18(21,22)23)27-7-9(8)20/h5-7,10H,2-4H2,1H3,(H,28,32)/t10-/m0/s1
InChIKeyXKGRTIZUZKGNHH-JTQLQIEISA-N
MW477.34 g/mol
LogP4.45
Rot. Bonds3

About N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177049892) has the molecular formula C19H14F7N5O2 and a molecular weight of 477.34 g/mol. Its IUPAC name is N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177049892
Molecular FormulaC19H14F7N5O2
Molecular Weight477.34 g/mol
Exact Mass477.10
IUPAC NameN-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2nc(-c3cc(C(F)(F)F)ncc3F)oc21
InChIInChI=1S/C19H14F7N5O2/c1-31-12(6-14(30-31)19(24,25)26)16(32)28-10-3-2-4-11-15(10)33-17(29-11)8-5-13(18(21,22)23)27-7-9(8)20/h5-7,10H,2-4H2,1H3,(H,28,32)/t10-/m0/s1
InChIKeyXKGRTIZUZKGNHH-JTQLQIEISA-N
XLogP4.45
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(2-phenyl-5-pyridin-3-yl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide
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1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 16191113
N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24791739
2-(2-fluorobenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24794129
(S)-2-amino-N-(3-(5-(5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574242
4-N-cyclopropyl-4-N,1-dimethyl-5-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-4,5-dicarboxamide
CID 71288536
4-(3-Fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(5-methyl-2-phenyl-oxazol-4-yl)-ethyl]-amide
CID 71288592
2-Methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid [2-(5-methyl-2-phenyl-oxazol-4-yl)-ethyl]-amide
CID 71288657
US10889564, Example 33
CID 129104716
US11072607, Example #2
CID 134607424
US11247990, Example 308
CID 138682731
US11247990, Example 310
CID 138682831

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177049892) is N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2nc(-c3cc(C(F)(F)F)ncc3F)oc21.
What is the InChIKey of N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XKGRTIZUZKGNHH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14F7N5O2/c1-31-12(6-14(30-31)19(24,25)26)16(32)28-10-3-2-4-11-15(10)33-17(29-11)8-5-13(18(21,22)23)27-7-9(8)20/h5-7,10H,2-4H2,1H3,(H,28,32)/t10-/m0/s1.
What are the key properties of N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 477.34 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177049892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).