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

C21H19F4N5O2 — CID 177050203

IUPACN-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2oc(-c3cc(C4CC4)ncc3F)nc21
InChIInChI=1S/C21H19F4N5O2/c1-30-15(8-17(29-30)21(23,24)25)19(31)27-13-3-2-4-16-18(13)28-20(32-16)11-7-14(10-5-6-10)26-9-12(11)22/h7-10,13H,2-6H2,1H3,(H,27,31)/t13-/m0/s1
InChIKeyGRYYFXVHBQRVFG-ZDUSSCGKSA-N
MW449.41 g/mol
LogP4.31
Rot. Bonds4

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

N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177050203) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177050203
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC NameN-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2oc(-c3cc(C4CC4)ncc3F)nc21
InChIInChI=1S/C21H19F4N5O2/c1-30-15(8-17(29-30)21(23,24)25)19(31)27-13-3-2-4-16-18(13)28-20(32-16)11-7-14(10-5-6-10)26-9-12(11)22/h7-10,13H,2-6H2,1H3,(H,27,31)/t13-/m0/s1
InChIKeyGRYYFXVHBQRVFG-ZDUSSCGKSA-N
XLogP4.31
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-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
CID 71288692
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
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
US9914731, Ex. No. 51
CID 118203933
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
CID 170452505
(5S)-5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16191311
N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide
CID 24793865
2-(2-fluorobenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24817639
3-ethyl-4-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone
CID 70742762
US10766893, Example 11a
CID 138692691
US10766893, Example 35b
CID 138692752

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177050203) is N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCCc2oc(-c3cc(C4CC4)ncc3F)nc21.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GRYYFXVHBQRVFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c1-30-15(8-17(29-30)21(23,24)25)19(31)27-13-3-2-4-16-18(13)28-20(32-16)11-7-14(10-5-6-10)26-9-12(11)22/h7-10,13H,2-6H2,1H3,(H,27,31)/t13-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177050203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).