(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H24F2N4O2 — CID 136585385

IUPAC(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCC(NC(=O)c2cnn3c2N[C@@H](C)C[C@H]3C(F)F)CC1
InChIInChI=1S/C16H24F2N4O2/c1-9-7-13(14(17)18)22-15(20-9)12(8-19-22)16(23)21-10-3-5-11(24-2)6-4-10/h8-11,13-14,20H,3-7H2,1-2H3,(H,21,23)/t9-,10?,11?,13-/m0/s1
InChIKeySTYQAIKKBKFXCH-YUVKLTJASA-N
MW342.39 g/mol
LogP2.58
Rot. Bonds4

About (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136585385) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136585385
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOC1CCC(NC(=O)c2cnn3c2N[C@@H](C)C[C@H]3C(F)F)CC1
InChIInChI=1S/C16H24F2N4O2/c1-9-7-13(14(17)18)22-15(20-9)12(8-19-22)16(23)21-10-3-5-11(24-2)6-4-10/h8-11,13-14,20H,3-7H2,1-2H3,(H,21,23)/t9-,10?,11?,13-/m0/s1
InChIKeySTYQAIKKBKFXCH-YUVKLTJASA-N
XLogP2.58
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136585385) is (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COC1CCC(NC(=O)c2cnn3c2N[C@@H](C)C[C@H]3C(F)F)CC1.
What is the InChIKey of (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is STYQAIKKBKFXCH-YUVKLTJASA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-9-7-13(14(17)18)22-15(20-9)12(8-19-22)16(23)21-10-3-5-11(24-2)6-4-10/h8-11,13-14,20H,3-7H2,1-2H3,(H,21,23)/t9-,10?,11?,13-/m0/s1.
What are the key properties of (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 342.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136585385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).