(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide

C26H35F4N5O4 — CID 167424979

IUPAC(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@@H]12
InChIInChI=1S/C26H35F4N5O4/c1-13-6-7-14(2)25(27)12-35(22(38)19(24(3,4)5)34-23(39)26(28,29)30)18(17(13)25)21(37)33-16(11-31)10-15-8-9-32-20(15)36/h6-7,13-19H,8-10,12H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t13-,14+,15+,16+,17-,18+,19-,25+/m1/s1
InChIKeyZPXWYEMCLCVJHJ-NXRLCZEMSA-N
MW557.59 g/mol
LogP1.99
Rot. Bonds6

About (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide

(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide (PubChem CID 167424979) has the molecular formula C26H35F4N5O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
PubChem CID167424979
Molecular FormulaC26H35F4N5O4
Molecular Weight557.59 g/mol
Exact Mass557.26
IUPAC Name(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@@H]12
InChIInChI=1S/C26H35F4N5O4/c1-13-6-7-14(2)25(27)12-35(22(38)19(24(3,4)5)34-23(39)26(28,29)30)18(17(13)25)21(37)33-16(11-31)10-15-8-9-32-20(15)36/h6-7,13-19H,8-10,12H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t13-,14+,15+,16+,17-,18+,19-,25+/m1/s1
InChIKeyZPXWYEMCLCVJHJ-NXRLCZEMSA-N
XLogP1.99
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
The IUPAC name of (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide (CID 167424979) is (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
The canonical SMILES for (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide is C[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@@H]12.
What is the InChIKey of (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
The InChIKey is ZPXWYEMCLCVJHJ-NXRLCZEMSA-N. The full InChI is InChI=1S/C26H35F4N5O4/c1-13-6-7-14(2)25(27)12-35(22(38)19(24(3,4)5)34-23(39)26(28,29)30)18(17(13)25)21(37)33-16(11-31)10-15-8-9-32-20(15)36/h6-7,13-19H,8-10,12H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t13-,14+,15+,16+,17-,18+,19-,25+/m1/s1.
What are the key properties of (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 167424979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).