1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C31H28F5N5O2 — CID 136962968

IUPAC1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2N1
InChIInChI=1S/C31H28F5N5O2/c32-30(33)43-22-11-12-24(37-18-22)40-15-13-19(14-16-40)27-26-23(31(34,35)36)17-25(42)38-29(26)41(39-27)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,18-19,23,28,30H,13-17H2,(H,38,42)
InChIKeyPXQHCDINAFBWRY-UHFFFAOYSA-N
MW597.59 g/mol
LogP6.89
Rot. Bonds7

About 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136962968) has the molecular formula C31H28F5N5O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136962968
Molecular FormulaC31H28F5N5O2
Molecular Weight597.59 g/mol
Exact Mass597.22
IUPAC Name1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2N1
InChIInChI=1S/C31H28F5N5O2/c32-30(33)43-22-11-12-24(37-18-22)40-15-13-19(14-16-40)27-26-23(31(34,35)36)17-25(42)38-29(26)41(39-27)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,18-19,23,28,30H,13-17H2,(H,38,42)
InChIKeyPXQHCDINAFBWRY-UHFFFAOYSA-N
XLogP6.89
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136962968) is 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1CC(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2N1.
What is the InChIKey of 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PXQHCDINAFBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N5O2/c32-30(33)43-22-11-12-24(37-18-22)40-15-13-19(14-16-40)27-26-23(31(34,35)36)17-25(42)38-29(26)41(39-27)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,18-19,23,28,30H,13-17H2,(H,38,42).
What are the key properties of 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 597.59 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).