(5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C16H17F3N4O2 — CID 146101824

IUPAC(5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCc3cncc(C(F)(F)F)c3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C16H17F3N4O2/c1-8-3-12-13(9(2)25-8)22-23-14(12)15(24)21-6-10-4-11(7-20-5-10)16(17,18)19/h4-5,7-9H,3,6H2,1-2H3,(H,21,24)(H,22,23)/t8-,9+/m1/s1
InChIKeyFKBHEJFZJVVSAT-BDAKNGLRSA-N
MW354.33 g/mol
LogP2.78
Rot. Bonds3

About (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146101824) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146101824
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name(5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCc3cncc(C(F)(F)F)c3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C16H17F3N4O2/c1-8-3-12-13(9(2)25-8)22-23-14(12)15(24)21-6-10-4-11(7-20-5-10)16(17,18)19/h4-5,7-9H,3,6H2,1-2H3,(H,21,24)(H,22,23)/t8-,9+/m1/s1
InChIKeyFKBHEJFZJVVSAT-BDAKNGLRSA-N
XLogP2.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9840501, Example 98
CID 118484928
US9840501, Example 79
CID 118484939
US9840501, Example 116
CID 118484959
US9840501, Example 96
CID 118484985
US9840501, Example 83
CID 118484992
US9840501, Example 121
CID 118485017
US9840501, Example 92
CID 118485042
US9840501, Example 86
CID 118485052
US9840501, Example 80
CID 118485059
US9840501, Example 95
CID 118485064
US9840501, Example 85
CID 118485073
US9840501, Example 90
CID 118485075

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146101824) is (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NCc3cncc(C(F)(F)F)c3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is FKBHEJFZJVVSAT-BDAKNGLRSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-8-3-12-13(9(2)25-8)22-23-14(12)15(24)21-6-10-4-11(7-20-5-10)16(17,18)19/h4-5,7-9H,3,6H2,1-2H3,(H,21,24)(H,22,23)/t8-,9+/m1/s1.
What are the key properties of (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 354.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dimethyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146101824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).