(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H27F3N6O3 — CID 169193421

IUPAC(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESN#CC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)c1nncc2ccccc12
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)25(38)33-19(10-14-8-9-14)24(37)35-13-16-5-3-7-18(16)22(35)23(36)32-20(11-30)21-17-6-2-1-4-15(17)12-31-34-21/h1-2,4,6,12,14,16,18-20,22H,3,5,7-10,13H2,(H,32,36)(H,33,38)/t16-,18-,19-,20?,22-/m0/s1
InChIKeyGVQJDLXWLMUFSV-DDBKLMKKSA-N
MW528.54 g/mol
LogP2.78
Rot. Bonds7

About (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 169193421) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID169193421
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESN#CC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)c1nncc2ccccc12
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)25(38)33-19(10-14-8-9-14)24(37)35-13-16-5-3-7-18(16)22(35)23(36)32-20(11-30)21-17-6-2-1-4-15(17)12-31-34-21/h1-2,4,6,12,14,16,18-20,22H,3,5,7-10,13H2,(H,32,36)(H,33,38)/t16-,18-,19-,20?,22-/m0/s1
InChIKeyGVQJDLXWLMUFSV-DDBKLMKKSA-N
XLogP2.78
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 170166373
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193702
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194200
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[3-ethoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194057
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[3-(oxolan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167837
(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70331785
tert-butyl N-[1-[(1R,2S,5S)-2-[[cyano(phthalazin-1-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170167375
N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 171608772
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167338881
tert-butyl (3S,3aS,6aR)-2-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 121428645
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701789
(1R,2S,5S)-N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171608620

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 169193421) is (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is N#CC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)c1nncc2ccccc12.
What is the InChIKey of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is GVQJDLXWLMUFSV-DDBKLMKKSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)25(38)33-19(10-14-8-9-14)24(37)35-13-16-5-3-7-18(16)22(35)23(36)32-20(11-30)21-17-6-2-1-4-15(17)12-31-34-21/h1-2,4,6,12,14,16,18-20,22H,3,5,7-10,13H2,(H,32,36)(H,33,38)/t16-,18-,19-,20?,22-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 169193421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).