1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one

C48H53FN10O4 — CID 139335139

IUPAC1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5CCN5CCN(C6COC6)CC5)c4)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C48H53FN10O4/c1-30-22-38(23-31(2)45(30)49)59-46(44-32(3)55(11-8-41(44)52-59)47(60)42-26-35-24-34(4-6-40(35)51-42)33-9-20-62-21-10-33)57-18-17-56(48(57)61)37-5-7-43-36(25-37)27-50-58(43)19-14-53-12-15-54(16-13-53)39-28-63-29-39/h4-7,17-18,22-27,32-33,39,51H,8-16,19-21,28-29H2,1-3H3/t32-/m0/s1
InChIKeyBJYTYZXCBAQOOF-YTTGMZPUSA-N
MW853.02 g/mol
LogP6.07
Rot. Bonds9

About 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one

1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one (PubChem CID 139335139) has the molecular formula C48H53FN10O4 and a molecular weight of 853.02 g/mol. Its IUPAC name is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one.

Molecular Properties

Compound Name1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one
PubChem CID139335139
Molecular FormulaC48H53FN10O4
Molecular Weight853.02 g/mol
Exact Mass852.42
IUPAC Name1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5CCN5CCN(C6COC6)CC5)c4)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C48H53FN10O4/c1-30-22-38(23-31(2)45(30)49)59-46(44-32(3)55(11-8-41(44)52-59)47(60)42-26-35-24-34(4-6-40(35)51-42)33-9-20-62-21-10-33)57-18-17-56(48(57)61)37-5-7-43-36(25-37)27-50-58(43)19-14-53-12-15-54(16-13-53)39-28-63-29-39/h4-7,17-18,22-27,32-33,39,51H,8-16,19-21,28-29H2,1-3H3/t32-/m0/s1
InChIKeyBJYTYZXCBAQOOF-YTTGMZPUSA-N
XLogP6.07
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one with MolForge

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Related Compounds

Orforglipron
CID 137319706
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 28c
CID 5329251
US10858356, Example 16
CID 156022907
US10858356, Example 17
CID 156022908
US10858356, Example 26
CID 156022917
US10858356, Example 31
CID 156022922
US10858356, Example 39
CID 156022930
US10858356, Example 66
CID 156022957
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4R)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 155541367
US10858356, Example 2
CID 156022892
US10858356, Example 3
CID 156022893
US10858356, Example 5
CID 156022895

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one?
The IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one (CID 139335139) is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one.
What is the SMILES notation for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one?
The canonical SMILES for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5CCN5CCN(C6COC6)CC5)c4)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)CC3)cc(C)c1F.
What is the InChIKey of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one?
The InChIKey is BJYTYZXCBAQOOF-YTTGMZPUSA-N. The full InChI is InChI=1S/C48H53FN10O4/c1-30-22-38(23-31(2)45(30)49)59-46(44-32(3)55(11-8-41(44)52-59)47(60)42-26-35-24-34(4-6-40(35)51-42)33-9-20-62-21-10-33)57-18-17-56(48(57)61)37-5-7-43-36(25-37)27-50-58(43)19-14-53-12-15-54(16-13-53)39-28-63-29-39/h4-7,17-18,22-27,32-33,39,51H,8-16,19-21,28-29H2,1-3H3/t32-/m0/s1.
What are the key properties of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one?
1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one has a molecular weight of 853.02 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]indazol-5-yl]imidazol-2-one is sourced from PubChem (CID 139335139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).