1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C42H41F2N9O3 — CID 177358949

IUPAC1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4ccc(C5CCOCC5)cc4nc2C(C)N)CC3)cc(C)c1F
InChIInChI=1S/C42H41F2N9O3/c1-23-17-29(18-24(2)37(23)43)53-40(52-14-13-51(42(52)55)36-8-7-35-31(38(36)44)21-46-49(35)4)32-22-50(12-9-33(32)48-53)41(54)30-19-28-6-5-27(26-10-15-56-16-11-26)20-34(28)47-39(30)25(3)45/h5-8,13-14,17-21,25-26H,9-12,15-16,22,45H2,1-4H3
InChIKeyDVBXMQQAQBNNEN-UHFFFAOYSA-N
MW757.85 g/mol
LogP6.26
Rot. Bonds6

About 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 177358949) has the molecular formula C42H41F2N9O3 and a molecular weight of 757.85 g/mol. Its IUPAC name is 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
PubChem CID177358949
Molecular FormulaC42H41F2N9O3
Molecular Weight757.85 g/mol
Exact Mass757.33
IUPAC Name1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4ccc(C5CCOCC5)cc4nc2C(C)N)CC3)cc(C)c1F
InChIInChI=1S/C42H41F2N9O3/c1-23-17-29(18-24(2)37(23)43)53-40(52-14-13-51(42(52)55)36-8-7-35-31(38(36)44)21-46-49(35)4)32-22-50(12-9-33(32)48-53)41(54)30-19-28-6-5-27(26-10-15-56-16-11-26)20-34(28)47-39(30)25(3)45/h5-8,13-14,17-21,25-26H,9-12,15-16,22,45H2,1-4H3
InChIKeyDVBXMQQAQBNNEN-UHFFFAOYSA-N
XLogP6.26
TPSA131.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 177358949) is 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4ccc(C5CCOCC5)cc4nc2C(C)N)CC3)cc(C)c1F.
What is the InChIKey of 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is DVBXMQQAQBNNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N9O3/c1-23-17-29(18-24(2)37(23)43)53-40(52-14-13-51(42(52)55)36-8-7-35-31(38(36)44)21-46-49(35)4)32-22-50(12-9-33(32)48-53)41(54)30-19-28-6-5-27(26-10-15-56-16-11-26)20-34(28)47-39(30)25(3)45/h5-8,13-14,17-21,25-26H,9-12,15-16,22,45H2,1-4H3.
What are the key properties of 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 757.85 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 177358949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).