3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one

C26H22F3N7O2 — CID 118101792

IUPAC3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)C(F)(F)F)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C26H22F3N7O2/c1-33-13-17(11-32-33)20-5-4-16(10-30-20)15-3-6-21-19(9-15)23-22(12-31-21)34(2)25(38)36(23)18-7-8-35(14-18)24(37)26(27,28)29/h3-6,9-13,18H,7-8,14H2,1-2H3
InChIKeyUUGVHOCIIQAXPN-UHFFFAOYSA-N
MW521.50 g/mol
LogP3.69
Rot. Bonds3

About 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118101792) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID118101792
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)C(F)(F)F)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C26H22F3N7O2/c1-33-13-17(11-32-33)20-5-4-16(10-30-20)15-3-6-21-19(9-15)23-22(12-31-21)34(2)25(38)36(23)18-7-8-35(14-18)24(37)26(27,28)29/h3-6,9-13,18H,7-8,14H2,1-2H3
InChIKeyUUGVHOCIIQAXPN-UHFFFAOYSA-N
XLogP3.69
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one (CID 118101792) is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCN(C(=O)C(F)(F)F)C3)c(=O)n5C)cn2)cn1.
What is the InChIKey of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is UUGVHOCIIQAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-33-13-17(11-32-33)20-5-4-16(10-30-20)15-3-6-21-19(9-15)23-22(12-31-21)34(2)25(38)36(23)18-7-8-35(14-18)24(37)26(27,28)29/h3-6,9-13,18H,7-8,14H2,1-2H3.
What are the key properties of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 521.50 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).