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

C21H17F6N5O2 — CID 177051638

IUPACN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cnn(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)17-12(9-29-32(17)21(25,26)27)18(33)30-13-2-1-3-15-16(13)31-19(34-15)11-6-7-28-14(8-11)10-4-5-10/h6-10,13H,1-5H2,(H,30,33)/t13-/m0/s1
InChIKeyDOOFCSIOHKQURB-ZDUSSCGKSA-N
MW485.39 g/mol
LogP5.11
Rot. Bonds4

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

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 177051638) has the molecular formula C21H17F6N5O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID177051638
Molecular FormulaC21H17F6N5O2
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cnn(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)17-12(9-29-32(17)21(25,26)27)18(33)30-13-2-1-3-15-16(13)31-19(34-15)11-6-7-28-14(8-11)10-4-5-10/h6-10,13H,1-5H2,(H,30,33)/t13-/m0/s1
InChIKeyDOOFCSIOHKQURB-ZDUSSCGKSA-N
XLogP5.11
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 55.11
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]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177051662
1,5-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazole-4-carboxamide
CID 177050852
(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-amine
CID 177050060
N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177296237
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
N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide
CID 177051161
2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177049874
1-tert-butyl-N-(1-methyl-2-oxopiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 139008217
5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177051212
N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
CID 177296022
N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 156577123
N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177296209

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]-1,5-bis(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]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide (CID 177051638) is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(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]-1,5-bis(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]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide is O=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cnn(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DOOFCSIOHKQURB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F6N5O2/c22-20(23,24)17-12(9-29-32(17)21(25,26)27)18(33)30-13-2-1-3-15-16(13)31-19(34-15)11-6-7-28-14(8-11)10-4-5-10/h6-10,13H,1-5H2,(H,30,33)/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]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 485.39 g/mol, XLogP of 5.11, 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-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177051638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).