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

C21H18F5N5O2 — CID 177049837

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

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 177049837) 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]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• PubChem CID: 177049837
• Molecular Formula: C21H18F5N5O2
• Molecular Weight: 467.40 g/mol
• Exact Mass: 467.14
• IUPAC Name: N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• SMILES: O=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cc(C(F)(F)F)n(C(F)F)n1
• InChI: InChI=1S/C21H18F5N5O2/c22-20(23)31-16(21(24,25)26)9-14(30-31)18(32)28-12-2-1-3-15-17(12)29-19(33-15)11-6-7-27-13(8-11)10-4-5-10/h6-10,12,20H,1-5H2,(H,28,32)/t12-/m0/s1
• InChIKey: WUYVEFRXLSWSKC-LBPRGKRZSA-N
• XLogP: 5.03
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 177049837) is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is O=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cc(C(F)(F)F)n(C(F)F)n1.

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

The InChIKey is WUYVEFRXLSWSKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F5N5O2/c22-20(23)31-16(21(24,25)26)9-14(30-31)18(32)28-12-2-1-3-15-17(12)29-19(33-15)11-6-7-27-13(8-11)10-4-5-10/h6-10,12,20H,1-5H2,(H,28,32)/t12-/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]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-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]-1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 177049837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).