1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

C16H15F3N6O2 — CID 89470851

IUPAC1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)13-2-1-10(6-22-13)23-15-11(14(21)26)7-25(24-15)12-8-27-4-3-9(12)5-20/h1-2,6-7,9,12H,3-4,8H2,(H2,21,26)(H,23,24)/t9-,12+/m1/s1
InChIKeyLLRKYIMEBQIOPZ-SKDRFNHKSA-N
MW380.33 g/mol
LogP2.24
Rot. Bonds4

About 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 89470851) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID89470851
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)13-2-1-10(6-22-13)23-15-11(14(21)26)7-25(24-15)12-8-27-4-3-9(12)5-20/h1-2,6-7,9,12H,3-4,8H2,(H2,21,26)(H,23,24)/t9-,12+/m1/s1
InChIKeyLLRKYIMEBQIOPZ-SKDRFNHKSA-N
XLogP2.24
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 89470851) is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is LLRKYIMEBQIOPZ-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c17-16(18,19)13-2-1-10(6-22-13)23-15-11(14(21)26)7-25(24-15)12-8-27-4-3-9(12)5-20/h1-2,6-7,9,12H,3-4,8H2,(H2,21,26)(H,23,24)/t9-,12+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 380.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).