(5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C15H16F3N5O2 — CID 146111315

IUPAC(5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCc3nccc(C(F)(F)F)n3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C15H16F3N5O2/c1-7-5-9-12(8(2)25-7)22-23-13(9)14(24)20-6-11-19-4-3-10(21-11)15(16,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,20,24)(H,22,23)/t7-,8+/m1/s1
InChIKeyVMFMSTSWAVUYIZ-SFYZADRCSA-N
MW355.32 g/mol
LogP2.17
Rot. Bonds3

About (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111315) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111315
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name(5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCc3nccc(C(F)(F)F)n3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C15H16F3N5O2/c1-7-5-9-12(8(2)25-7)22-23-13(9)14(24)20-6-11-19-4-3-10(21-11)15(16,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,20,24)(H,22,23)/t7-,8+/m1/s1
InChIKeyVMFMSTSWAVUYIZ-SFYZADRCSA-N
XLogP2.17
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146111315) is (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NCc3nccc(C(F)(F)F)n3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is VMFMSTSWAVUYIZ-SFYZADRCSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c1-7-5-9-12(8(2)25-7)22-23-13(9)14(24)20-6-11-19-4-3-10(21-11)15(16,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,20,24)(H,22,23)/t7-,8+/m1/s1.
What are the key properties of (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 355.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dimethyl-N-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).