1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide

C30H28F2N6O2 — CID 54675187

IUPAC1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide
SMILESCc1nc2cnc3ccc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C
InChIInChI=1S/C30H28F2N6O2/c1-17(2)38-19(4)35-26-15-34-25-11-9-20(13-22(25)28(26)38)7-6-12-33-29(39)27-18(3)36(5)37(30(27)40)16-21-8-10-23(31)24(32)14-21/h8-11,13-15,17H,12,16H2,1-5H3,(H,33,39)
InChIKeyLPBRMGDTVZUVGM-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.39
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide (PubChem CID 54675187) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide
PubChem CID54675187
Molecular FormulaC30H28F2N6O2
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide
SMILESCc1nc2cnc3ccc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C
InChIInChI=1S/C30H28F2N6O2/c1-17(2)38-19(4)35-26-15-34-25-11-9-20(13-22(25)28(26)38)7-6-12-33-29(39)27-18(3)36(5)37(30(27)40)16-21-8-10-23(31)24(32)14-21/h8-11,13-15,17H,12,16H2,1-5H3,(H,33,39)
InChIKeyLPBRMGDTVZUVGM-UHFFFAOYSA-N
XLogP4.39
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.39
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 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide (CID 54675187) is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide is Cc1nc2cnc3ccc(C#CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The InChIKey is LPBRMGDTVZUVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-17(2)38-19(4)35-26-15-34-25-11-9-20(13-22(25)28(26)38)7-6-12-33-29(39)27-18(3)36(5)37(30(27)40)16-21-8-10-23(31)24(32)14-21/h8-11,13-15,17H,12,16H2,1-5H3,(H,33,39).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 54675187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).