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

C27H37F2N7O — CID 162618020

IUPAC1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1NN(C3CCNCC3)C3=C1CN(C(C)=O)CC3)CCC2
InChIInChI=1S/C27H37F2N7O/c1-17(37)34-11-7-24-23(16-34)27(33-36(24)20-5-8-32-9-6-20)35-10-3-4-18-12-21(19(14-30)15-31-2)22(26(28)29)13-25(18)35/h12-15,20,26-27,32-33H,3-11,16,30H2,1-2H3/b19-14?,31-15+
InChIKeyHFROLRUZEVHIHM-VZGWOHHPSA-N
MW513.64 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 162618020) has the molecular formula C27H37F2N7O and a molecular weight of 513.64 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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID162618020
Molecular FormulaC27H37F2N7O
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Name1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1NN(C3CCNCC3)C3=C1CN(C(C)=O)CC3)CCC2
InChIInChI=1S/C27H37F2N7O/c1-17(37)34-11-7-24-23(16-34)27(33-36(24)20-5-8-32-9-6-20)35-10-3-4-18-12-21(19(14-30)15-31-2)22(26(28)29)13-25(18)35/h12-15,20,26-27,32-33H,3-11,16,30H2,1-2H3/b19-14?,31-15+
InChIKeyHFROLRUZEVHIHM-VZGWOHHPSA-N
XLogP2.78
TPSA89.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.78
H-Bond Donors ≤ 53
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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 162618020) is 1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1NN(C3CCNCC3)C3=C1CN(C(C)=O)CC3)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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is HFROLRUZEVHIHM-VZGWOHHPSA-N. The full InChI is InChI=1S/C27H37F2N7O/c1-17(37)34-11-7-24-23(16-34)27(33-36(24)20-5-8-32-9-6-20)35-10-3-4-18-12-21(19(14-30)15-31-2)22(26(28)29)13-25(18)35/h12-15,20,26-27,32-33H,3-11,16,30H2,1-2H3/b19-14?,31-15+.
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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 513.64 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 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]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 162618020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).