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

C19H23F2N7O — CID 139482686

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone
SMILESCC(C)c1[nH]ncc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C19H23F2N7O/c1-10(2)16-12(7-23-26-16)18(29)27-5-4-11(3)13(8-27)15-6-14(17(20)21)25-19-22-9-24-28(15)19/h6-7,9-11,13,17H,4-5,8H2,1-3H3,(H,23,26)/t11-,13-/m1/s1
InChIKeyLJQUVSDBMXMHDY-DGCLKSJQSA-N
MW403.44 g/mol
LogP3.17
Rot. Bonds4

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone (PubChem CID 139482686) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 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]-(5-propan-2-yl-1H-pyrazol-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]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone
PubChem CID139482686
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone
SMILESCC(C)c1[nH]ncc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C19H23F2N7O/c1-10(2)16-12(7-23-26-16)18(29)27-5-4-11(3)13(8-27)15-6-14(17(20)21)25-19-22-9-24-28(15)19/h6-7,9-11,13,17H,4-5,8H2,1-3H3,(H,23,26)/t11-,13-/m1/s1
InChIKeyLJQUVSDBMXMHDY-DGCLKSJQSA-N
XLogP3.17
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-(5-propan-2-yl-1H-pyrazol-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]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone (CID 139482686) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-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]-(5-propan-2-yl-1H-pyrazol-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]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone is CC(C)c1[nH]ncc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone?
The InChIKey is LJQUVSDBMXMHDY-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-10(2)16-12(7-23-26-16)18(29)27-5-4-11(3)13(8-27)15-6-14(17(20)21)25-19-22-9-24-28(15)19/h6-7,9-11,13,17H,4-5,8H2,1-3H3,(H,23,26)/t11-,13-/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]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone has a molecular weight of 403.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 139482686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).