3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C22H24F3N7O2 — CID 121373431

IUPAC3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCn1cc(-c2cc(F)c(Nc3nn([C@H]4CCOC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1
InChIInChI=1S/C22H24F3N7O2/c1-30-9-12(8-27-30)14-6-17(23)18(7-15(14)20(24)25)28-21-16-10-31(22(26)33)4-2-19(16)32(29-21)13-3-5-34-11-13/h6-9,13,20H,2-5,10-11H2,1H3,(H2,26,33)(H,28,29)/t13-/m0/s1
InChIKeySTSVDECZAMJHLX-ZDUSSCGKSA-N
MW475.48 g/mol
LogP3.50
Rot. Bonds5

About 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121373431) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121373431
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCn1cc(-c2cc(F)c(Nc3nn([C@H]4CCOC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1
InChIInChI=1S/C22H24F3N7O2/c1-30-9-12(8-27-30)14-6-17(23)18(7-15(14)20(24)25)28-21-16-10-31(22(26)33)4-2-19(16)32(29-21)13-3-5-34-11-13/h6-9,13,20H,2-5,10-11H2,1H3,(H2,26,33)(H,28,29)/t13-/m0/s1
InChIKeySTSVDECZAMJHLX-ZDUSSCGKSA-N
XLogP3.50
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.50
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-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121373431) is 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is Cn1cc(-c2cc(F)c(Nc3nn([C@H]4CCOC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1.
What is the InChIKey of 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is STSVDECZAMJHLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-30-9-12(8-27-30)14-6-17(23)18(7-15(14)20(24)25)28-21-16-10-31(22(26)33)4-2-19(16)32(29-21)13-3-5-34-11-13/h6-9,13,20H,2-5,10-11H2,1H3,(H2,26,33)(H,28,29)/t13-/m0/s1.
What are the key properties of 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 3.50, 5 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-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121373431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).