3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C26H29F3N6O3 — CID 121372623

IUPAC3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4ccnc(OC)c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C26H29F3N6O3/c1-30-26(36)34-8-4-22-19(14-34)25(33-35(22)16-5-9-38-10-6-16)32-21-13-18(24(28)29)17(12-20(21)27)15-3-7-31-23(11-15)37-2/h3,7,11-13,16,24H,4-6,8-10,14H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyLAOYTUBUOKNSMA-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.82
Rot. Bonds6

About 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121372623) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121372623
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4ccnc(OC)c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C26H29F3N6O3/c1-30-26(36)34-8-4-22-19(14-34)25(33-35(22)16-5-9-38-10-6-16)32-21-13-18(24(28)29)17(12-20(21)27)15-3-7-31-23(11-15)37-2/h3,7,11-13,16,24H,4-6,8-10,14H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyLAOYTUBUOKNSMA-UHFFFAOYSA-N
XLogP4.82
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121372623) is 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4ccnc(OC)c4)cc3F)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is LAOYTUBUOKNSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-30-26(36)34-8-4-22-19(14-34)25(33-35(22)16-5-9-38-10-6-16)32-21-13-18(24(28)29)17(12-20(21)27)15-3-7-31-23(11-15)37-2/h3,7,11-13,16,24H,4-6,8-10,14H2,1-2H3,(H,30,36)(H,32,33).
What are the key properties of 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121372623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).