2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide

C31H28F2N6O2 — CID 54672947

IUPAC2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n([C@@H](C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C31H28F2N6O2/c1-17(2)38-20(5)36-28-16-35-27-11-8-21(14-23(27)29(28)38)7-6-12-34-30(40)24-13-18(3)37-39(31(24)41)19(4)22-9-10-25(32)26(33)15-22/h8-11,13-17,19H,12H2,1-5H3,(H,34,40)/t19-/m0/s1
InChIKeyOMDWVRKVNSDAJJ-IBGZPJMESA-N
MW554.60 g/mol
LogP5.01
Rot. Bonds5

About 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide

2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide (PubChem CID 54672947) has the molecular formula C31H28F2N6O2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide
PubChem CID54672947
Molecular FormulaC31H28F2N6O2
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Name2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide
SMILESCc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n([C@@H](C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C31H28F2N6O2/c1-17(2)38-20(5)36-28-16-35-27-11-8-21(14-23(27)29(28)38)7-6-12-34-30(40)24-13-18(3)37-39(31(24)41)19(4)22-9-10-25(32)26(33)15-22/h8-11,13-17,19H,12H2,1-5H3,(H,34,40)/t19-/m0/s1
InChIKeyOMDWVRKVNSDAJJ-IBGZPJMESA-N
XLogP5.01
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide (CID 54672947) is 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide is Cc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n([C@@H](C)c2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
The InChIKey is OMDWVRKVNSDAJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H28F2N6O2/c1-17(2)38-20(5)36-28-16-35-27-11-8-21(14-23(27)29(28)38)7-6-12-34-30(40)24-13-18(3)37-39(31(24)41)19(4)22-9-10-25(32)26(33)15-22/h8-11,13-17,19H,12H2,1-5H3,(H,34,40)/t19-/m0/s1.
What are the key properties of 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 54672947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).