1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one

C41H38F2N8O3 — CID 177359414

IUPAC1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4F)c2=O)CN(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C41H38F2N8O3/c1-23-15-29(16-24(2)36(23)42)51-38(50-13-12-49(40(50)53)35-8-6-27-20-44-45-21-30(27)37(35)43)31-22-48(11-9-33(31)47-51)39(52)34-18-28-17-25(5-7-32(28)46-34)26-10-14-54-41(3,4)19-26/h5-8,12-13,15-18,20-21,26,46H,9-11,14,19,22H2,1-4H3/t26-/m0/s1
InChIKeyMDPFEVKTWGFGNS-SANMLTNESA-N
MW728.80 g/mol
LogP7.00
Rot. Bonds5

About 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one

1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one (PubChem CID 177359414) has the molecular formula C41H38F2N8O3 and a molecular weight of 728.80 g/mol. Its IUPAC name is 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one
PubChem CID177359414
Molecular FormulaC41H38F2N8O3
Molecular Weight728.80 g/mol
Exact Mass728.30
IUPAC Name1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4F)c2=O)CN(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C41H38F2N8O3/c1-23-15-29(16-24(2)36(23)42)51-38(50-13-12-49(40(50)53)35-8-6-27-20-44-45-21-30(27)37(35)43)31-22-48(11-9-33(31)47-51)39(52)34-18-28-17-25(5-7-32(28)46-34)26-10-14-54-41(3,4)19-26/h5-8,12-13,15-18,20-21,26,46H,9-11,14,19,22H2,1-4H3/t26-/m0/s1
InChIKeyMDPFEVKTWGFGNS-SANMLTNESA-N
XLogP7.00
TPSA115.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one with MolForge

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Related Compounds

1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 177359174
1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-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 177359338
3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177359001
3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one
CID 177359022
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 139328259
3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177359081
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
3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177359072
1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 178096395
1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 178096450
3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 139335105
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[(2S)-7-fluoro-2-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-8-yl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176735133

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one?
The IUPAC name of 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one (CID 177359414) is 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one.
What is the SMILES notation for 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one?
The canonical SMILES for 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4F)c2=O)CN(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4[nH]2)CC3)cc(C)c1F.
What is the InChIKey of 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one?
The InChIKey is MDPFEVKTWGFGNS-SANMLTNESA-N. The full InChI is InChI=1S/C41H38F2N8O3/c1-23-15-29(16-24(2)36(23)42)51-38(50-13-12-49(40(50)53)35-8-6-27-20-44-45-21-30(27)37(35)43)31-22-48(11-9-33(31)47-51)39(52)34-18-28-17-25(5-7-32(28)46-34)26-10-14-54-41(3,4)19-26/h5-8,12-13,15-18,20-21,26,46H,9-11,14,19,22H2,1-4H3/t26-/m0/s1.
What are the key properties of 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one?
1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one has a molecular weight of 728.80 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(4S)-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-(5-fluorophthalazin-6-yl)imidazol-2-one is sourced from PubChem (CID 177359414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).