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

C22H19F3N4O3 — CID 177051752

IUPACN-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCc2nc(-c3ccnc(C4CC4)c3)oc21)c1ccnc(OC(F)(F)F)c1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-11-13(6-9-27-18)20(30)28-15-2-1-3-16-19(15)31-21(29-16)14-7-8-26-17(10-14)12-4-5-12/h6-12,15H,1-5H2,(H,28,30)/t15-/m0/s1
InChIKeyMJQNDUATOMKVHH-HNNXBMFYSA-N
MW444.41 g/mol
LogP4.72
Rot. Bonds5

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

N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (PubChem CID 177051752) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
PubChem CID177051752
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCc2nc(-c3ccnc(C4CC4)c3)oc21)c1ccnc(OC(F)(F)F)c1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-11-13(6-9-27-18)20(30)28-15-2-1-3-16-19(15)31-21(29-16)14-7-8-26-17(10-14)12-4-5-12/h6-12,15H,1-5H2,(H,28,30)/t15-/m0/s1
InChIKeyMJQNDUATOMKVHH-HNNXBMFYSA-N
XLogP4.72
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The IUPAC name of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (CID 177051752) is N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is O=C(N[C@H]1CCCc2nc(-c3ccnc(C4CC4)c3)oc21)c1ccnc(OC(F)(F)F)c1.
What is the InChIKey of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The InChIKey is MJQNDUATOMKVHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-11-13(6-9-27-18)20(30)28-15-2-1-3-16-19(15)31-21(29-16)14-7-8-26-17(10-14)12-4-5-12/h6-12,15H,1-5H2,(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is sourced from PubChem (CID 177051752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).