1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H29FN6O3 — CID 177170076

IUPAC1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(-c4ccncc4OC)cc(C4=CCCN(C(C)=O)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C29H29FN6O3/c1-4-36-25-16-35(15-19(25)12-32-36)29(38)24-11-23-22(20-7-8-31-13-26(20)39-3)10-21(27(30)28(23)33-24)18-6-5-9-34(14-18)17(2)37/h6-8,10-13,33H,4-5,9,14-16H2,1-3H3
InChIKeyALXKYYCUDREQGM-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.39
Rot. Bonds5

About 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 177170076) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID177170076
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(-c4ccncc4OC)cc(C4=CCCN(C(C)=O)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C29H29FN6O3/c1-4-36-25-16-35(15-19(25)12-32-36)29(38)24-11-23-22(20-7-8-31-13-26(20)39-3)10-21(27(30)28(23)33-24)18-6-5-9-34(14-18)17(2)37/h6-8,10-13,33H,4-5,9,14-16H2,1-3H3
InChIKeyALXKYYCUDREQGM-UHFFFAOYSA-N
XLogP4.39
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

Nemiralisib
CID 49784002
N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933916
2-(6-(1H-Indol-4-yl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole hydrochloride
CID 49784084
N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide
CID 139209093
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1H-indole-2-carboxamide
CID 52933915
N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933917
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52935500
N-[(3-methoxyphenyl)methyl]-N-methyl-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 57399460
N-[3-(dimethylamino)propyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 57399461
5-(2-fluorophenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60161701
5-(3-fluorophenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60161702
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162364

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 177170076) is 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCn1ncc2c1CN(C(=O)c1cc3c(-c4ccncc4OC)cc(C4=CCCN(C(C)=O)C4)c(F)c3[nH]1)C2.
What is the InChIKey of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is ALXKYYCUDREQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-4-36-25-16-35(15-19(25)12-32-36)29(38)24-11-23-22(20-7-8-31-13-26(20)39-3)10-21(27(30)28(23)33-24)18-6-5-9-34(14-18)17(2)37/h6-8,10-13,33H,4-5,9,14-16H2,1-3H3.
What are the key properties of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 528.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(3-methoxy-4-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 177170076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).