1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H26F3N5O4 — CID 167338917

IUPAC1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C2CN(C(=O)C(=O)NC3(C(F)(F)F)CC3)C(C(N)=O)C21[C@@H](C#N)C[C@H]1CCNC1=O
InChIInChI=1S/C21H26F3N5O4/c1-18(2)12-9-29(17(33)16(32)28-19(4-5-19)21(22,23)24)13(14(26)30)20(12,18)11(8-25)7-10-3-6-27-15(10)31/h10-13H,3-7,9H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)/t10-,11-,12?,13?,20?/m1/s1
InChIKeyPTNIOJZCHSVFBT-RYSRJZPFSA-N
MW469.46 g/mol
LogP0.20
Rot. Bonds5

About 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167338917) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167338917
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C2CN(C(=O)C(=O)NC3(C(F)(F)F)CC3)C(C(N)=O)C21[C@@H](C#N)C[C@H]1CCNC1=O
InChIInChI=1S/C21H26F3N5O4/c1-18(2)12-9-29(17(33)16(32)28-19(4-5-19)21(22,23)24)13(14(26)30)20(12,18)11(8-25)7-10-3-6-27-15(10)31/h10-13H,3-7,9H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)/t10-,11-,12?,13?,20?/m1/s1
InChIKeyPTNIOJZCHSVFBT-RYSRJZPFSA-N
XLogP0.20
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167338917) is 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)C(=O)NC3(C(F)(F)F)CC3)C(C(N)=O)C21[C@@H](C#N)C[C@H]1CCNC1=O.
What is the InChIKey of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PTNIOJZCHSVFBT-RYSRJZPFSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c1-18(2)12-9-29(17(33)16(32)28-19(4-5-19)21(22,23)24)13(14(26)30)20(12,18)11(8-25)7-10-3-6-27-15(10)31/h10-13H,3-7,9H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)/t10-,11-,12?,13?,20?/m1/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167338917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).