3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile

C29H24F9N3O4S — CID 162651601

IUPAC3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C29H24F9N3O4S/c30-18-4-6-19(7-5-18)46(44,45)26-10-13-41(25(43)22-15-21(31)24(42)40(22)12-1-11-39)23(26)9-2-16-14-17(3-8-20(16)26)27(32,28(33,34)35)29(36,37)38/h3-8,14,21-23H,1-2,9-10,12-13,15H2/t21-,22+,23-,26-/m1/s1
InChIKeyWRWYGZHXCYTTPG-ZGXDEKTJSA-N
MW681.58 g/mol
LogP5.18
Rot. Bonds6

About 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile

3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile (PubChem CID 162651601) has the molecular formula C29H24F9N3O4S and a molecular weight of 681.58 g/mol. Its IUPAC name is 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile
PubChem CID162651601
Molecular FormulaC29H24F9N3O4S
Molecular Weight681.58 g/mol
Exact Mass681.13
IUPAC Name3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C29H24F9N3O4S/c30-18-4-6-19(7-5-18)46(44,45)26-10-13-41(25(43)22-15-21(31)24(42)40(22)12-1-11-39)23(26)9-2-16-14-17(3-8-20(16)26)27(32,28(33,34)35)29(36,37)38/h3-8,14,21-23H,1-2,9-10,12-13,15H2/t21-,22+,23-,26-/m1/s1
InChIKeyWRWYGZHXCYTTPG-ZGXDEKTJSA-N
XLogP5.18
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile (CID 162651601) is 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile is N#CCCN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile?
The InChIKey is WRWYGZHXCYTTPG-ZGXDEKTJSA-N. The full InChI is InChI=1S/C29H24F9N3O4S/c30-18-4-6-19(7-5-18)46(44,45)26-10-13-41(25(43)22-15-21(31)24(42)40(22)12-1-11-39)23(26)9-2-16-14-17(3-8-20(16)26)27(32,28(33,34)35)29(36,37)38/h3-8,14,21-23H,1-2,9-10,12-13,15H2/t21-,22+,23-,26-/m1/s1.
What are the key properties of 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile?
3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile has a molecular weight of 681.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 162651601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).