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

C43H45FN8O4 — CID 139335274

IUPAC1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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(C7CCOC(C)(C)C7)ccc6[nH]4)C5)c3=O)ccc21
InChIInChI=1S/C43H45FN8O4/c1-26-18-33(19-27(2)39(26)44)52-40(50-14-13-49(42(50)54)32-7-9-38-31(21-32)24-45-51(38)15-17-55-5)34-25-48(12-10-36(34)47-52)41(53)37-22-30-20-28(6-8-35(30)46-37)29-11-16-56-43(3,4)23-29/h6-9,13-14,18-22,24,29,46H,10-12,15-17,23,25H2,1-5H3
InChIKeyBKQIJHXYINKLRW-UHFFFAOYSA-N
MW756.88 g/mol
LogP6.92
Rot. Bonds8

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

1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one (PubChem CID 139335274) has the molecular formula C43H45FN8O4 and a molecular weight of 756.88 g/mol. Its IUPAC name is 1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one
PubChem CID139335274
Molecular FormulaC43H45FN8O4
Molecular Weight756.88 g/mol
Exact Mass756.35
IUPAC Name1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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(C7CCOC(C)(C)C7)ccc6[nH]4)C5)c3=O)ccc21
InChIInChI=1S/C43H45FN8O4/c1-26-18-33(19-27(2)39(26)44)52-40(50-14-13-49(42(50)54)32-7-9-38-31(21-32)24-45-51(38)15-17-55-5)34-25-48(12-10-36(34)47-52)41(53)37-22-30-20-28(6-8-35(30)46-37)29-11-16-56-43(3,4)23-29/h6-9,13-14,18-22,24,29,46H,10-12,15-17,23,25H2,1-5H3
InChIKeyBKQIJHXYINKLRW-UHFFFAOYSA-N
XLogP6.92
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one (CID 139335274) is 1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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(C7CCOC(C)(C)C7)ccc6[nH]4)C5)c3=O)ccc21.
What is the InChIKey of 1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one?
The InChIKey is BKQIJHXYINKLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN8O4/c1-26-18-33(19-27(2)39(26)44)52-40(50-14-13-49(42(50)54)32-7-9-38-31(21-32)24-45-51(38)15-17-55-5)34-25-48(12-10-36(34)47-52)41(53)37-22-30-20-28(6-8-35(30)46-37)29-11-16-56-43(3,4)23-29/h6-9,13-14,18-22,24,29,46H,10-12,15-17,23,25H2,1-5H3.
What are the key properties of 1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one?
1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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 756.88 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-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 139335274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).