2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide

C26H29FN4O3 — CID 90420862

IUPAC2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(F)cc1-c1c(OC)cnc2[nH]c(C3=CC4CN(CC(=O)N(C)C)CC4C3)cc12
InChIInChI=1S/C26H29FN4O3/c1-30(2)24(32)14-31-12-16-7-15(8-17(16)13-31)21-10-20-25(23(34-4)11-28-26(20)29-21)19-9-18(27)5-6-22(19)33-3/h5-7,9-11,16-17H,8,12-14H2,1-4H3,(H,28,29)
InChIKeySVSDPSOSGWKVGH-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.81
Rot. Bonds6

About 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide

2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide (PubChem CID 90420862) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide
PubChem CID90420862
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(F)cc1-c1c(OC)cnc2[nH]c(C3=CC4CN(CC(=O)N(C)C)CC4C3)cc12
InChIInChI=1S/C26H29FN4O3/c1-30(2)24(32)14-31-12-16-7-15(8-17(16)13-31)21-10-20-25(23(34-4)11-28-26(20)29-21)19-9-18(27)5-6-22(19)33-3/h5-7,9-11,16-17H,8,12-14H2,1-4H3,(H,28,29)
InChIKeySVSDPSOSGWKVGH-UHFFFAOYSA-N
XLogP3.81
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide (CID 90420862) is 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide is COc1ccc(F)cc1-c1c(OC)cnc2[nH]c(C3=CC4CN(CC(=O)N(C)C)CC4C3)cc12.
What is the InChIKey of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide?
The InChIKey is SVSDPSOSGWKVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-30(2)24(32)14-31-12-16-7-15(8-17(16)13-31)21-10-20-25(23(34-4)11-28-26(20)29-21)19-9-18(27)5-6-22(19)33-3/h5-7,9-11,16-17H,8,12-14H2,1-4H3,(H,28,29).
What are the key properties of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide?
2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide has a molecular weight of 464.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 90420862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).