1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C24H28F2N6O2 — CID 121372610

IUPAC1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1
InChIInChI=1S/C24H28F2N6O2/c1-3-22(33)31-8-6-21-20(13-31)24(29-32(21)17-7-9-34-14-17)28-16-4-5-18(19(10-16)23(25)26)15-11-27-30(2)12-15/h4-5,10-12,17,23H,3,6-9,13-14H2,1-2H3,(H,28,29)
InChIKeyJDLBNAZIUWPHRV-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.22
Rot. Bonds6

About 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 121372610) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID121372610
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1
InChIInChI=1S/C24H28F2N6O2/c1-3-22(33)31-8-6-21-20(13-31)24(29-32(21)17-7-9-34-14-17)28-16-4-5-18(19(10-16)23(25)26)15-11-27-30(2)12-15/h4-5,10-12,17,23H,3,6-9,13-14H2,1-2H3,(H,28,29)
InChIKeyJDLBNAZIUWPHRV-UHFFFAOYSA-N
XLogP4.22
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 121372610) is 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1.
What is the InChIKey of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is JDLBNAZIUWPHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-3-22(33)31-8-6-21-20(13-31)24(29-32(21)17-7-9-34-14-17)28-16-4-5-18(19(10-16)23(25)26)15-11-27-30(2)12-15/h4-5,10-12,17,23H,3,6-9,13-14H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 470.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 121372610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).