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

C17H19F2N7O — CID 139482200

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2cnn(C)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H19F2N7O/c1-10-3-4-25(16(27)11-6-21-24(2)7-11)8-12(10)14-5-13(15(18)19)23-17-20-9-22-26(14)17/h5-7,9-10,12,15H,3-4,8H2,1-2H3/t10-,12-/m1/s1
InChIKeyDBOOKNANDKFSBP-ZYHUDNBSSA-N
MW375.38 g/mol
LogP2.06
Rot. Bonds3

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 139482200) has the molecular formula C17H19F2N7O and a molecular weight of 375.38 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID139482200
Molecular FormulaC17H19F2N7O
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2cnn(C)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H19F2N7O/c1-10-3-4-25(16(27)11-6-21-24(2)7-11)8-12(10)14-5-13(15(18)19)23-17-20-9-22-26(14)17/h5-7,9-10,12,15H,3-4,8H2,1-2H3/t10-,12-/m1/s1
InChIKeyDBOOKNANDKFSBP-ZYHUDNBSSA-N
XLogP2.06
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Selitrectinib
CID 129103609
[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl](piperidin-1-yl)methanone
CID 1093978
(6S,15S)-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),8,10,18(25),19,22-heptaen-17-one
CID 162659419
5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472
7-(Difluoromethyl)-5-(4-methylphenyl)-3-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 2978340
7-(Difluoromethyl)-5-phenyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 3601473
5-(4-Methylphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4918967
(6R)-9-fluoro-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 137458870
US11098060, Example 26
CID 137548295
US11098060, Example 29
CID 137548298
US11098060, Example 28
CID 137548741

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 139482200) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is C[C@@H]1CCN(C(=O)c2cnn(C)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is DBOOKNANDKFSBP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H19F2N7O/c1-10-3-4-25(16(27)11-6-21-24(2)7-11)8-12(10)14-5-13(15(18)19)23-17-20-9-22-26(14)17/h5-7,9-10,12,15H,3-4,8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 375.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 139482200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).