2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone

C22H18F2N4O3 — CID 167604776

IUPAC2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
SMILESCCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C22H18F2N4O3/c1-2-16-7-13-11-27(12-14(13)10-25-16)22(29)9-20-21(28(30)31)6-5-19(26-20)17-4-3-15(23)8-18(17)24/h3-8,10H,2,9,11-12H2,1H3
InChIKeySEJBCMMMABFCIW-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.98
Rot. Bonds5

About 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone

2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone (PubChem CID 167604776) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
PubChem CID167604776
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
SMILESCCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
InChIInChI=1S/C22H18F2N4O3/c1-2-16-7-13-11-27(12-14(13)10-25-16)22(29)9-20-21(28(30)31)6-5-19(26-20)17-4-3-15(23)8-18(17)24/h3-8,10H,2,9,11-12H2,1H3
InChIKeySEJBCMMMABFCIW-UHFFFAOYSA-N
XLogP3.98
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Methyl-2-pyridinyl)methyl]-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 44514766
US10428063, Example 11
CID 122442124
5-Fluoro-1'-propan-2-yl-1-pyridin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 97521725
1'-Acetyl-5-fluoro-1-pyridin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 97521728
7-Fluoro-1'-propan-2-yl-1-pyridin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 97521745
5-Fluoro-1'-methyl-1-pyridin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 118741580
7-Fluoro-1-methyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,4'-piperidine]-2-one
CID 118741591
6-(2-Phenylacetyl)-2-pyridin-3-yl-2,6-diazaspiro[4.5]decan-3-one
CID 118743512
3-(2,5-difluorophenyl)-5-[(3S)-3-fluoropyrrolidin-1-yl]-N-(6-propan-2-yl-3-pyridinyl)pyridine-4-carboxamide
CID 155557550
2-(4-Fluorophenyl)-2-(3-nitropyridin-2-yl)-1-(pyridin-4-yl)ethanone
CID 11727453
9-[(4-Methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72893415
3-Ethyl-1-methyl-3-phenylpyrrolo[3,2-b]pyridin-2-one
CID 44466810

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone (CID 167604776) is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone is CCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?
The InChIKey is SEJBCMMMABFCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-2-16-7-13-11-27(12-14(13)10-25-16)22(29)9-20-21(28(30)31)6-5-19(26-20)17-4-3-15(23)8-18(17)24/h3-8,10H,2,9,11-12H2,1H3.
What are the key properties of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?
2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone has a molecular weight of 424.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 167604776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).