[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C18H21F2N7O — CID 139481979

IUPAC[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC[C@](C)(c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C18H21F2N7O/c1-11-12(8-25(3)24-11)16(28)26-6-4-5-18(2,9-26)14-7-13(15(19)20)23-17-21-10-22-27(14)17/h7-8,10,15H,4-6,9H2,1-3H3/t18-/m0/s1
InChIKeyGKSYZUFCDLGPRI-SFHVURJKSA-N
MW389.41 g/mol
LogP2.30
Rot. Bonds3

About [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 139481979) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID139481979
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC[C@](C)(c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C18H21F2N7O/c1-11-12(8-25(3)24-11)16(28)26-6-4-5-18(2,9-26)14-7-13(15(19)20)23-17-21-10-22-27(14)17/h7-8,10,15H,4-6,9H2,1-3H3/t18-/m0/s1
InChIKeyGKSYZUFCDLGPRI-SFHVURJKSA-N
XLogP2.30
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
5-Cyclopropyl-7-(difluoromethyl)-3-(1-pyrrolidinylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 1256831
5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502088
5-[2-(5-Fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502822
US11186582, Example 532
CID 118471323
(6R,14R)-9-fluoro-14-methyl-13-methylidene-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one
CID 142589462
(6R,13Z,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one
CID 142589523
(6S,13Z,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one
CID 142589533
5-Cyclopropyl-7-(difluoromethyl)-3-[(4-methyl-1-piperazinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 2980648
7-(Difluoromethyl)-5-phenyl-3-(1-pyrrolidinylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 969813
(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one
CID 142589513
(6S,14R)-9-fluoro-14-methyl-13-methylidene-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one
CID 142589466

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 139481979) is [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCC[C@](C)(c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is GKSYZUFCDLGPRI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-11-12(8-25(3)24-11)16(28)26-6-4-5-18(2,9-26)14-7-13(15(19)20)23-17-21-10-22-27(14)17/h7-8,10,15H,4-6,9H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 389.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 139481979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).