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

C33H33F2N7O2 — CID 54672790

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCCN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5c(C)n(C)n(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIInChI=1S/C33H33F2N7O2/c1-4-40-14-11-24(12-15-40)41-20-38-29-18-37-28-10-8-22(16-25(28)31(29)41)6-5-13-36-32(43)30-21(2)39(3)42(33(30)44)19-23-7-9-26(34)27(35)17-23/h7-10,16-18,20,24H,4,11-15,19H2,1-3H3,(H,36,43)
InChIKeyHGHQPYAPTAIIFR-UHFFFAOYSA-N
MW597.67 g/mol
LogP4.16
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 54672790) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID54672790
Molecular FormulaC33H33F2N7O2
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCCN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5c(C)n(C)n(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIInChI=1S/C33H33F2N7O2/c1-4-40-14-11-24(12-15-40)41-20-38-29-18-37-28-10-8-22(16-25(28)31(29)41)6-5-13-36-32(43)30-21(2)39(3)42(33(30)44)19-23-7-9-26(34)27(35)17-23/h7-10,16-18,20,24H,4,11-15,19H2,1-3H3,(H,36,43)
InChIKeyHGHQPYAPTAIIFR-UHFFFAOYSA-N
XLogP4.16
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 54.16
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 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 54672790) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is CCN1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5c(C)n(C)n(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is HGHQPYAPTAIIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-4-40-14-11-24(12-15-40)41-20-38-29-18-37-28-10-8-22(16-25(28)31(29)41)6-5-13-36-32(43)30-21(2)39(3)42(33(30)44)19-23-7-9-26(34)27(35)17-23/h7-10,16-18,20,24H,4,11-15,19H2,1-3H3,(H,36,43).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 54672790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).