5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

C39H36FN9O3 — CID 177169866

IUPAC5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5cc[nH]c5nc4C#N)CC3)cc12
InChIInChI=1S/C39H36FN9O3/c1-52-34-8-3-2-7-27(34)29-21-28(26-6-4-13-48(24-26)35(50)10-15-49-14-5-11-43-49)36(40)37-30(29)22-31(44-37)39(51)47-18-16-46(17-19-47)33-20-25-9-12-42-38(25)45-32(33)23-41/h2-3,5-9,11-12,14,20-22,44H,4,10,13,15-19,24H2,1H3,(H,42,45)
InChIKeyOAILVHHQVLANAF-UHFFFAOYSA-N
MW697.78 g/mol
LogP5.60
Rot. Bonds8

About 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 177169866) has the molecular formula C39H36FN9O3 and a molecular weight of 697.78 g/mol. Its IUPAC name is 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID177169866
Molecular FormulaC39H36FN9O3
Molecular Weight697.78 g/mol
Exact Mass697.29
IUPAC Name5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5cc[nH]c5nc4C#N)CC3)cc12
InChIInChI=1S/C39H36FN9O3/c1-52-34-8-3-2-7-27(34)29-21-28(26-6-4-13-48(24-26)35(50)10-15-49-14-5-11-43-49)36(40)37-30(29)22-31(44-37)39(51)47-18-16-46(17-19-47)33-20-25-9-12-42-38(25)45-32(33)23-41/h2-3,5-9,11-12,14,20-22,44H,4,10,13,15-19,24H2,1H3,(H,42,45)
InChIKeyOAILVHHQVLANAF-UHFFFAOYSA-N
XLogP5.60
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 177169866) is 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5cc[nH]c5nc4C#N)CC3)cc12.
What is the InChIKey of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is OAILVHHQVLANAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN9O3/c1-52-34-8-3-2-7-27(34)29-21-28(26-6-4-13-48(24-26)35(50)10-15-49-14-5-11-43-49)36(40)37-30(29)22-31(44-37)39(51)47-18-16-46(17-19-47)33-20-25-9-12-42-38(25)45-32(33)23-41/h2-3,5-9,11-12,14,20-22,44H,4,10,13,15-19,24H2,1H3,(H,42,45).
What are the key properties of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 697.78 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 177169866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).