(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

C25H33ClF3N5O4 — CID 166466312

IUPAC(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H](F)C3
InChIInChI=1S/C25H33ClF3N5O4/c1-24(2,3)19(33-23(38)25(26,28)29)22(37)34-10-15-12-7-14(16(27)8-12)17(15)18(34)21(36)32-13(9-30)6-11-4-5-31-20(11)35/h11-19H,4-8,10H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12-,13-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyJNJSILCXFHXUIL-FWSOOQCBSA-N
MW560.02 g/mol
LogP1.70
Rot. Bonds7

About (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 166466312) has the molecular formula C25H33ClF3N5O4 and a molecular weight of 560.02 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
PubChem CID166466312
Molecular FormulaC25H33ClF3N5O4
Molecular Weight560.02 g/mol
Exact Mass559.22
IUPAC Name(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H](F)C3
InChIInChI=1S/C25H33ClF3N5O4/c1-24(2,3)19(33-23(38)25(26,28)29)22(37)34-10-15-12-7-14(16(27)8-12)17(15)18(34)21(36)32-13(9-30)6-11-4-5-31-20(11)35/h11-19H,4-8,10H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12-,13-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyJNJSILCXFHXUIL-FWSOOQCBSA-N
XLogP1.70
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.02
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
The IUPAC name of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (CID 166466312) is (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.
What is the SMILES notation for (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
The canonical SMILES for (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H](F)C3.
What is the InChIKey of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
The InChIKey is JNJSILCXFHXUIL-FWSOOQCBSA-N. The full InChI is InChI=1S/C25H33ClF3N5O4/c1-24(2,3)19(33-23(38)25(26,28)29)22(37)34-10-15-12-7-14(16(27)8-12)17(15)18(34)21(36)32-13(9-30)6-11-4-5-31-20(11)35/h11-19H,4-8,10H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12-,13-,14+,15+,16+,17-,18-,19+/m0/s1.
What are the key properties of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 560.02 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 166466312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).