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

C23H26F3N7O2 — CID 139399132

IUPAC3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)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(-c4cn[nH]c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C23H26F3N7O2/c1-27-23(34)32-5-2-20-17(12-32)22(31-33(20)14-3-6-35-7-4-14)30-19-9-16(21(25)26)15(8-18(19)24)13-10-28-29-11-13/h8-11,14,21H,2-7,12H2,1H3,(H,27,34)(H,28,29)(H,30,31)
InChIKeyGUAJQDAWUDFGEO-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.14
Rot. Bonds5

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

3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 139399132) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID139399132
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)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(-c4cn[nH]c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C23H26F3N7O2/c1-27-23(34)32-5-2-20-17(12-32)22(31-33(20)14-3-6-35-7-4-14)30-19-9-16(21(25)26)15(8-18(19)24)13-10-28-29-11-13/h8-11,14,21H,2-7,12H2,1H3,(H,27,34)(H,28,29)(H,30,31)
InChIKeyGUAJQDAWUDFGEO-UHFFFAOYSA-N
XLogP4.14
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 139399132) is 3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)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(-c4cn[nH]c4)cc3F)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is GUAJQDAWUDFGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-27-23(34)32-5-2-20-17(12-32)22(31-33(20)14-3-6-35-7-4-14)30-19-9-16(21(25)26)15(8-18(19)24)13-10-28-29-11-13/h8-11,14,21H,2-7,12H2,1H3,(H,27,34)(H,28,29)(H,30,31).
What are the key properties of 3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2-fluoro-4-(1H-pyrazol-4-yl)anilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 139399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).