6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide

C22H21FN4O2 — CID 130362418

IUPAC6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide
SMILESC=CC(=O)N1CCC2CN(c3c(F)ccc4[nH]c5cccc(C(N)=O)c5c34)CC21
InChIInChI=1S/C22H21FN4O2/c1-2-18(28)27-9-8-12-10-26(11-17(12)27)21-14(23)6-7-16-20(21)19-13(22(24)29)4-3-5-15(19)25-16/h2-7,12,17,25H,1,8-11H2,(H2,24,29)
InChIKeyDECNVPOIEFBGIC-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.78
Rot. Bonds3

About 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide

6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide (PubChem CID 130362418) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide
PubChem CID130362418
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide
SMILESC=CC(=O)N1CCC2CN(c3c(F)ccc4[nH]c5cccc(C(N)=O)c5c34)CC21
InChIInChI=1S/C22H21FN4O2/c1-2-18(28)27-9-8-12-10-26(11-17(12)27)21-14(23)6-7-16-20(21)19-13(22(24)29)4-3-5-15(19)25-16/h2-7,12,17,25H,1,8-11H2,(H2,24,29)
InChIKeyDECNVPOIEFBGIC-UHFFFAOYSA-N
XLogP2.78
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 130362479
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
3-fluoro-2-morpholin-4-ylbenzamide
CID 157343008
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914
[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone
CID 75952592
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687
3-amino-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 115935384
5-fluoro-2,3-dimethyl-4-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294067
[3-fluoro-2-(triazol-2-yl)phenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952652
6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-4-carboxamide
CID 171382229
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2-aminoacetyl)benzamide
CID 175993803

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide?
The IUPAC name of 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide (CID 130362418) is 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide?
The canonical SMILES for 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide is C=CC(=O)N1CCC2CN(c3c(F)ccc4[nH]c5cccc(C(N)=O)c5c34)CC21.
What is the InChIKey of 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide?
The InChIKey is DECNVPOIEFBGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-2-18(28)27-9-8-12-10-26(11-17(12)27)21-14(23)6-7-16-20(21)19-13(22(24)29)4-3-5-15(19)25-16/h2-7,12,17,25H,1,8-11H2,(H2,24,29).
What are the key properties of 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide?
6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide is sourced from PubChem (CID 130362418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).