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

C39H37FN8O3 — CID 155768178

IUPAC1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C39H37FN8O3/c1-23-16-30(17-24(2)36(23)40)48-37(47-13-12-46(39(47)50)29-5-7-35-28(19-29)21-41-44(35)3)31-22-45(11-8-33(31)43-48)38(49)34-20-27-18-26(4-6-32(27)42-34)25-9-14-51-15-10-25/h4-7,12-13,16-21,25,42H,8-11,14-15,22H2,1-3H3
InChIKeyNJKXJXMNQYZQAR-UHFFFAOYSA-N
MW684.78 g/mol
LogP6.03
Rot. Bonds5

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

1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one (PubChem CID 155768178) has the molecular formula C39H37FN8O3 and a molecular weight of 684.78 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one
PubChem CID155768178
Molecular FormulaC39H37FN8O3
Molecular Weight684.78 g/mol
Exact Mass684.30
IUPAC Name1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C39H37FN8O3/c1-23-16-30(17-24(2)36(23)40)48-37(47-13-12-46(39(47)50)29-5-7-35-28(19-29)21-41-44(35)3)31-22-45(11-8-33(31)43-48)38(49)34-20-27-18-26(4-6-32(27)42-34)25-9-14-51-15-10-25/h4-7,12-13,16-21,25,42H,8-11,14-15,22H2,1-3H3
InChIKeyNJKXJXMNQYZQAR-UHFFFAOYSA-N
XLogP6.03
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-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-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one (CID 155768178) is 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4[nH]2)CC3)cc(C)c1F.
What is the InChIKey of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is NJKXJXMNQYZQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN8O3/c1-23-16-30(17-24(2)36(23)40)48-37(47-13-12-46(39(47)50)29-5-7-35-28(19-29)21-41-44(35)3)31-22-45(11-8-33(31)43-48)38(49)34-20-27-18-26(4-6-32(27)42-34)25-9-14-51-15-10-25/h4-7,12-13,16-21,25,42H,8-11,14-15,22H2,1-3H3.
What are the key properties of 1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one?
1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 684.78 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 155768178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).