(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide

C25H23FN4O2 — CID 169221274

IUPAC(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
SMILESN#Cc1ccc2c(c1)COc1cc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCC[C@@H]4N3)c(F)cc1-2
InChIInChI=1S/C25H23FN4O2/c26-21-10-20-19-5-4-14(11-27)6-17(19)13-32-24(20)9-16(21)7-18(12-28)29-25(31)23-8-15-2-1-3-22(15)30-23/h4-6,9-10,15,18,22-23,30H,1-3,7-8,13H2,(H,29,31)/t15-,18-,22-,23-/m0/s1
InChIKeyJJUWCCNYJIVNFL-NPCGQVANSA-N
MW430.48 g/mol
LogP3.34
Rot. Bonds4

About (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide (PubChem CID 169221274) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
PubChem CID169221274
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
SMILESN#Cc1ccc2c(c1)COc1cc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCC[C@@H]4N3)c(F)cc1-2
InChIInChI=1S/C25H23FN4O2/c26-21-10-20-19-5-4-14(11-27)6-17(19)13-32-24(20)9-16(21)7-18(12-28)29-25(31)23-8-15-2-1-3-22(15)30-23/h4-6,9-10,15,18,22-23,30H,1-3,7-8,13H2,(H,29,31)/t15-,18-,22-,23-/m0/s1
InChIKeyJJUWCCNYJIVNFL-NPCGQVANSA-N
XLogP3.34
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide with MolForge

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Related Compounds

3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
CID 170280646
N-[1-cyano-2-[4-(4-cyanophenyl)-2-fluorophenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754283
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 170281576
3-(2-amino-2-cyanoethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 171048895
(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 167103576
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 167103556
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 170754442
(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754362
3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 170281549

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide (CID 169221274) is (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide is N#Cc1ccc2c(c1)COc1cc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCC[C@@H]4N3)c(F)cc1-2.
What is the InChIKey of (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is JJUWCCNYJIVNFL-NPCGQVANSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-21-10-20-19-5-4-14(11-27)6-17(19)13-32-24(20)9-16(21)7-18(12-28)29-25(31)23-8-15-2-1-3-22(15)30-23/h4-6,9-10,15,18,22-23,30H,1-3,7-8,13H2,(H,29,31)/t15-,18-,22-,23-/m0/s1.
What are the key properties of (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 169221274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).