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

C21H20F3N5O2 — CID 177051796

IUPACN-[2-(2-cyclopropyl-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)NC1CCCc2nc(-c3ccnc(C4CC4)c3)oc21
InChIInChI=1S/C21H20F3N5O2/c1-29-16(10-17(28-29)21(22,23)24)19(30)26-13-3-2-4-14-18(13)31-20(27-14)12-7-8-25-15(9-12)11-5-6-11/h7-11,13H,2-6H2,1H3,(H,26,30)
InChIKeyVYWVLDUNANMYLH-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.17
Rot. Bonds4

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

N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177051796) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177051796
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[2-(2-cyclopropyl-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)NC1CCCc2nc(-c3ccnc(C4CC4)c3)oc21
InChIInChI=1S/C21H20F3N5O2/c1-29-16(10-17(28-29)21(22,23)24)19(30)26-13-3-2-4-14-18(13)31-20(27-14)12-7-8-25-15(9-12)11-5-6-11/h7-11,13H,2-6H2,1H3,(H,26,30)
InChIKeyVYWVLDUNANMYLH-UHFFFAOYSA-N
XLogP4.17
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177051796) is N-[2-(2-cyclopropyl-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-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(2-cyclopropyl-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)NC1CCCc2nc(-c3ccnc(C4CC4)c3)oc21.
What is the InChIKey of N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VYWVLDUNANMYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-29-16(10-17(28-29)21(22,23)24)19(30)26-13-3-2-4-14-18(13)31-20(27-14)12-7-8-25-15(9-12)11-5-6-11/h7-11,13H,2-6H2,1H3,(H,26,30).
What are the key properties of N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177051796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).