1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H39F2N7O — CID 162618080

IUPAC1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCNCC3)N1C)CCC2
InChIInChI=1S/C28H39F2N7O/c1-18(38)35-12-8-25-24(17-35)28(34(3)37(25)21-6-9-33-10-7-21)36-11-4-5-19-13-22(20(15-31)16-32-2)23(27(29)30)14-26(19)36/h13-16,21,27-28,33H,4-12,17,31H2,1-3H3/b20-15?,32-16+
InChIKeyCBRSIWDHGYNAAQ-QJJNYAPHSA-N
MW527.66 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 162618080) has the molecular formula C28H39F2N7O and a molecular weight of 527.66 g/mol. Its IUPAC name is 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID162618080
Molecular FormulaC28H39F2N7O
Molecular Weight527.66 g/mol
Exact Mass527.32
IUPAC Name1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCNCC3)N1C)CCC2
InChIInChI=1S/C28H39F2N7O/c1-18(38)35-12-8-25-24(17-35)28(34(3)37(25)21-6-9-33-10-7-21)36-11-4-5-19-13-22(20(15-31)16-32-2)23(27(29)30)14-26(19)36/h13-16,21,27-28,33H,4-12,17,31H2,1-3H3/b20-15?,32-16+
InChIKeyCBRSIWDHGYNAAQ-QJJNYAPHSA-N
XLogP3.12
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 162618080) is 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is C/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCNCC3)N1C)CCC2.
What is the InChIKey of 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is CBRSIWDHGYNAAQ-QJJNYAPHSA-N. The full InChI is InChI=1S/C28H39F2N7O/c1-18(38)35-12-8-25-24(17-35)28(34(3)37(25)21-6-9-33-10-7-21)36-11-4-5-19-13-22(20(15-31)16-32-2)23(27(29)30)14-26(19)36/h13-16,21,27-28,33H,4-12,17,31H2,1-3H3/b20-15?,32-16+.
What are the key properties of 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 527.66 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 162618080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).