1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone

C21H24F4N4O — CID 136760670

IUPAC1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)Cc3cc(F)ccc3F)CC1)N2
InChIInChI=1S/C21H24F4N4O/c1-12-8-19-26-17(11-18(21(24)25)29(19)27-12)13-4-6-28(7-5-13)20(30)10-14-9-15(22)2-3-16(14)23/h2-3,8-9,13,17-18,21,26H,4-7,10-11H2,1H3/t17-,18+/m0/s1
InChIKeyATOQVXZKDXJSCH-ZWKOTPCHSA-N
MW424.44 g/mol
LogP3.94
Rot. Bonds4

About 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone

1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 136760670) has the molecular formula C21H24F4N4O and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID136760670
Molecular FormulaC21H24F4N4O
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Name1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)Cc3cc(F)ccc3F)CC1)N2
InChIInChI=1S/C21H24F4N4O/c1-12-8-19-26-17(11-18(21(24)25)29(19)27-12)13-4-6-28(7-5-13)20(30)10-14-9-15(22)2-3-16(14)23/h2-3,8-9,13,17-18,21,26H,4-7,10-11H2,1H3/t17-,18+/m0/s1
InChIKeyATOQVXZKDXJSCH-ZWKOTPCHSA-N
XLogP3.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 136760670) is 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone is Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)Cc3cc(F)ccc3F)CC1)N2.
What is the InChIKey of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The InChIKey is ATOQVXZKDXJSCH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24F4N4O/c1-12-8-19-26-17(11-18(21(24)25)29(19)27-12)13-4-6-28(7-5-13)20(30)10-14-9-15(22)2-3-16(14)23/h2-3,8-9,13,17-18,21,26H,4-7,10-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 424.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 136760670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).