1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one

C40H40FN9O4 — CID 155768192

IUPAC1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one
SMILESCOCCn1ncc2cc(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)CCN(C(=O)c4cc6cc(C7CCOCC7)cnc6[nH]4)C5)c3=O)ccc21
InChIInChI=1S/C40H40FN9O4/c1-24-16-31(17-25(2)36(24)41)50-38(48-11-10-47(40(48)52)30-4-5-35-29(19-30)22-43-49(35)12-15-53-3)32-23-46(9-6-33(32)45-50)39(51)34-20-27-18-28(21-42-37(27)44-34)26-7-13-54-14-8-26/h4-5,10-11,16-22,26H,6-9,12-15,23H2,1-3H3,(H,42,44)
InChIKeyIWYFGHILEFDWKK-UHFFFAOYSA-N
MW729.82 g/mol
LogP5.53
Rot. Bonds8

About 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one

1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one (PubChem CID 155768192) has the molecular formula C40H40FN9O4 and a molecular weight of 729.82 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one
PubChem CID155768192
Molecular FormulaC40H40FN9O4
Molecular Weight729.82 g/mol
Exact Mass729.32
IUPAC Name1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one
SMILESCOCCn1ncc2cc(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)CCN(C(=O)c4cc6cc(C7CCOCC7)cnc6[nH]4)C5)c3=O)ccc21
InChIInChI=1S/C40H40FN9O4/c1-24-16-31(17-25(2)36(24)41)50-38(48-11-10-47(40(48)52)30-4-5-35-29(19-30)22-43-49(35)12-15-53-3)32-23-46(9-6-33(32)45-50)39(51)34-20-27-18-28(21-42-37(27)44-34)26-7-13-54-14-8-26/h4-5,10-11,16-22,26H,6-9,12-15,23H2,1-3H3,(H,42,44)
InChIKeyIWYFGHILEFDWKK-UHFFFAOYSA-N
XLogP5.53
TPSA130.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one?
The IUPAC name of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one (CID 155768192) is 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one.
What is the SMILES notation for 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one?
The canonical SMILES for 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one is COCCn1ncc2cc(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)CCN(C(=O)c4cc6cc(C7CCOCC7)cnc6[nH]4)C5)c3=O)ccc21.
What is the InChIKey of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one?
The InChIKey is IWYFGHILEFDWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN9O4/c1-24-16-31(17-25(2)36(24)41)50-38(48-11-10-47(40(48)52)30-4-5-35-29(19-30)22-43-49(35)12-15-53-3)32-23-46(9-6-33(32)45-50)39(51)34-20-27-18-28(21-42-37(27)44-34)26-7-13-54-14-8-26/h4-5,10-11,16-22,26H,6-9,12-15,23H2,1-3H3,(H,42,44).
What are the key properties of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one?
1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one has a molecular weight of 729.82 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one is sourced from PubChem (CID 155768192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).