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

C28H35F2N7O2 — CID 121372814

IUPAC3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3C[C@@H](C)Cc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H35F2N7O2/c1-17-10-18-11-21(19-13-32-34(3)15-19)22(26(29)30)12-25(18)36(14-17)27-23-16-35(28(38)31-2)7-4-24(23)37(33-27)20-5-8-39-9-6-20/h11-13,15,17,20,26H,4-10,14,16H2,1-3H3,(H,31,38)/t17-/m0/s1
InChIKeyMUJJCIWBMORRDF-KRWDZBQOSA-N
MW539.63 g/mol
LogP4.60
Rot. Bonds4

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

3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121372814) has the molecular formula C28H35F2N7O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121372814
Molecular FormulaC28H35F2N7O2
Molecular Weight539.63 g/mol
Exact Mass539.28
IUPAC Name3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3C[C@@H](C)Cc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H35F2N7O2/c1-17-10-18-11-21(19-13-32-34(3)15-19)22(26(29)30)12-25(18)36(14-17)27-23-16-35(28(38)31-2)7-4-24(23)37(33-27)20-5-8-39-9-6-20/h11-13,15,17,20,26H,4-10,14,16H2,1-3H3,(H,31,38)/t17-/m0/s1
InChIKeyMUJJCIWBMORRDF-KRWDZBQOSA-N
XLogP4.60
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121372814) is 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3C[C@@H](C)Cc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is MUJJCIWBMORRDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H35F2N7O2/c1-17-10-18-11-21(19-13-32-34(3)15-19)22(26(29)30)12-25(18)36(14-17)27-23-16-35(28(38)31-2)7-4-24(23)37(33-27)20-5-8-39-9-6-20/h11-13,15,17,20,26H,4-10,14,16H2,1-3H3,(H,31,38)/t17-/m0/s1.
What are the key properties of 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).