3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C28H33F2N7O — CID 139398606

IUPAC3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(c1nn(-c3ccccc3)c3c1CN(C(=O)NC)CC3)CCC2
InChIInChI=1S/C28H33F2N7O/c1-32-16-19(15-31)21-13-18-7-6-11-36(25(18)14-22(21)26(29)30)27-23-17-35(28(38)33-2)12-10-24(23)37(34-27)20-8-4-3-5-9-20/h3-5,8-9,13-15,19,26,31-32H,6-7,10-12,16-17H2,1-2H3,(H,33,38)/b31-15+
InChIKeyYSAZUXHSRWYXHS-IBBHUPRXSA-N
MW521.62 g/mol
LogP4.54
Rot. Bonds7

About 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 139398606) has the molecular formula C28H33F2N7O and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID139398606
Molecular FormulaC28H33F2N7O
Molecular Weight521.62 g/mol
Exact Mass521.27
IUPAC Name3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(c1nn(-c3ccccc3)c3c1CN(C(=O)NC)CC3)CCC2
InChIInChI=1S/C28H33F2N7O/c1-32-16-19(15-31)21-13-18-7-6-11-36(25(18)14-22(21)26(29)30)27-23-17-35(28(38)33-2)12-10-24(23)37(34-27)20-8-4-3-5-9-20/h3-5,8-9,13-15,19,26,31-32H,6-7,10-12,16-17H2,1-2H3,(H,33,38)/b31-15+
InChIKeyYSAZUXHSRWYXHS-IBBHUPRXSA-N
XLogP4.54
TPSA89.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 139398606) is 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(c1nn(-c3ccccc3)c3c1CN(C(=O)NC)CC3)CCC2.
What is the InChIKey of 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is YSAZUXHSRWYXHS-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H33F2N7O/c1-32-16-19(15-31)21-13-18-7-6-11-36(25(18)14-22(21)26(29)30)27-23-17-35(28(38)33-2)12-10-24(23)37(34-27)20-8-4-3-5-9-20/h3-5,8-9,13-15,19,26,31-32H,6-7,10-12,16-17H2,1-2H3,(H,33,38)/b31-15+.
What are the key properties of 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 139398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).