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

C21H18F5N5O2 — CID 177050079

IUPACN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cn(C(F)(F)F)nc1C(F)F
InChIInChI=1S/C21H18F5N5O2/c22-18(23)16-12(9-31(30-16)21(24,25)26)19(32)28-13-2-1-3-15-17(13)29-20(33-15)11-6-7-27-14(8-11)10-4-5-10/h6-10,13,18H,1-5H2,(H,28,32)/t13-/m0/s1
InChIKeyXQOSHSPBMGDWDY-ZDUSSCGKSA-N
MW467.40 g/mol
LogP5.03
Rot. Bonds5

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

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 177050079) has the molecular formula C21H18F5N5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID177050079
Molecular FormulaC21H18F5N5O2
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cn(C(F)(F)F)nc1C(F)F
InChIInChI=1S/C21H18F5N5O2/c22-18(23)16-12(9-31(30-16)21(24,25)26)19(32)28-13-2-1-3-15-17(13)29-20(33-15)11-6-7-27-14(8-11)10-4-5-10/h6-10,13,18H,1-5H2,(H,28,32)/t13-/m0/s1
InChIKeyXQOSHSPBMGDWDY-ZDUSSCGKSA-N
XLogP5.03
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide (CID 177050079) is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide is O=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cn(C(F)(F)F)nc1C(F)F.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XQOSHSPBMGDWDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F5N5O2/c22-18(23)16-12(9-31(30-16)21(24,25)26)19(32)28-13-2-1-3-15-17(13)29-20(33-15)11-6-7-27-14(8-11)10-4-5-10/h6-10,13,18H,1-5H2,(H,28,32)/t13-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 5.03, 5 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-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177050079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).