2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide

C34H33F2N7O2 — CID 54672944

IUPAC2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC#Cc2ccc3ncc4ncn(C5CCC(N(C)C)CC5)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C34H33F2N7O2/c1-21-15-27(34(45)43(40-21)19-23-6-12-28(35)29(36)17-23)33(44)37-14-4-5-22-7-13-30-26(16-22)32-31(18-38-30)39-20-42(32)25-10-8-24(9-11-25)41(2)3/h6-7,12-13,15-18,20,24-25H,8-11,14,19H2,1-3H3,(H,37,44)
InChIKeyRPVWWCMRAGDTQX-UHFFFAOYSA-N
MW609.68 g/mol
LogP4.60
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide

2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 54672944) has the molecular formula C34H33F2N7O2 and a molecular weight of 609.68 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide
PubChem CID54672944
Molecular FormulaC34H33F2N7O2
Molecular Weight609.68 g/mol
Exact Mass609.27
IUPAC Name2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC#Cc2ccc3ncc4ncn(C5CCC(N(C)C)CC5)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C34H33F2N7O2/c1-21-15-27(34(45)43(40-21)19-23-6-12-28(35)29(36)17-23)33(44)37-14-4-5-22-7-13-30-26(16-22)32-31(18-38-30)39-20-42(32)25-10-8-24(9-11-25)41(2)3/h6-7,12-13,15-18,20,24-25H,8-11,14,19H2,1-3H3,(H,37,44)
InChIKeyRPVWWCMRAGDTQX-UHFFFAOYSA-N
XLogP4.60
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide (CID 54672944) is 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide is Cc1cc(C(=O)NCC#Cc2ccc3ncc4ncn(C5CCC(N(C)C)CC5)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide?
The InChIKey is RPVWWCMRAGDTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N7O2/c1-21-15-27(34(45)43(40-21)19-23-6-12-28(35)29(36)17-23)33(44)37-14-4-5-22-7-13-30-26(16-22)32-31(18-38-30)39-20-42(32)25-10-8-24(9-11-25)41(2)3/h6-7,12-13,15-18,20,24-25H,8-11,14,19H2,1-3H3,(H,37,44).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide?
2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-N-[3-[1-[4-(dimethylamino)cyclohexyl]imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-6-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 54672944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).