(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C12H15F5N4O2 — CID 164629982

IUPAC(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)NC[C@@H](O)C(F)(F)F)c2N1
InChIInChI=1S/C12H15F5N4O2/c1-5-2-7(9(13)14)21-10(20-5)6(3-19-21)11(23)18-4-8(22)12(15,16)17/h3,5,7-9,20,22H,2,4H2,1H3,(H,18,23)/t5-,7-,8+/m0/s1
InChIKeyIHVMUMXBZDRKNN-APQOSEDMSA-N
MW342.27 g/mol
LogP1.55
Rot. Bonds4

About (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164629982) has the molecular formula C12H15F5N4O2 and a molecular weight of 342.27 g/mol. Its IUPAC name is (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID164629982
Molecular FormulaC12H15F5N4O2
Molecular Weight342.27 g/mol
Exact Mass342.11
IUPAC Name(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)NC[C@@H](O)C(F)(F)F)c2N1
InChIInChI=1S/C12H15F5N4O2/c1-5-2-7(9(13)14)21-10(20-5)6(3-19-21)11(23)18-4-8(22)12(15,16)17/h3,5,7-9,20,22H,2,4H2,1H3,(H,18,23)/t5-,7-,8+/m0/s1
InChIKeyIHVMUMXBZDRKNN-APQOSEDMSA-N
XLogP1.55
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2980262
rac-(5R,7R)-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136585077
(5S,7S)-7-(difluoromethyl)-N-(4-methoxycyclohexyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136585385
tert-butyl 2-[[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate
CID 164630420
(5S,7S)-N-cyclopropyl-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164633894
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 164634341
(5S,7S)-N-[(1S,2S)-2-hydroxycyclopentyl]-N,5-dimethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164638930
rac-(5R,7R)-N-cyclopropyl-N-ethyl-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154845618
7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136115019
N-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136428060
7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 137951445
1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane;N-(2-hydroxypropyl)cyclobutanecarboxamide
CID 144328081

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164629982) is (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)NC[C@@H](O)C(F)(F)F)c2N1.
What is the InChIKey of (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IHVMUMXBZDRKNN-APQOSEDMSA-N. The full InChI is InChI=1S/C12H15F5N4O2/c1-5-2-7(9(13)14)21-10(20-5)6(3-19-21)11(23)18-4-8(22)12(15,16)17/h3,5,7-9,20,22H,2,4H2,1H3,(H,18,23)/t5-,7-,8+/m0/s1.
What are the key properties of (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 342.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164629982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).