(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H27F6N5O3 — CID 167451196

IUPAC(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(C(F)(F)F)c1)C2(C)C
InChIInChI=1S/C24H27F6N5O3/c1-21(2,3)17(34-20(38)24(28,29)30)19(37)35-10-13-15(22(13,4)5)16(35)18(36)33-14(7-31)11-6-12(9-32-8-11)23(25,26)27/h6,8-9,13-17H,10H2,1-5H3,(H,33,36)(H,34,38)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyLSUTXTRRZDITAP-BWNFHQQQSA-N
MW547.50 g/mol
LogP3.36
Rot. Bonds5

About (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167451196) has the molecular formula C24H27F6N5O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451196
Molecular FormulaC24H27F6N5O3
Molecular Weight547.50 g/mol
Exact Mass547.20
IUPAC Name(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(C(F)(F)F)c1)C2(C)C
InChIInChI=1S/C24H27F6N5O3/c1-21(2,3)17(34-20(38)24(28,29)30)19(37)35-10-13-15(22(13,4)5)16(35)18(36)33-14(7-31)11-6-12(9-32-8-11)23(25,26)27/h6,8-9,13-17H,10H2,1-5H3,(H,33,36)(H,34,38)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyLSUTXTRRZDITAP-BWNFHQQQSA-N
XLogP3.36
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

deamino-3Pal-Val-Pro-DL-Val-CF2CF3
CID 44360270
US11351149, Example 90
CID 163283326
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(pyridin-3-yl)cyclopropyl]butanamide
CID 44565537
WO2021250648, Example 90
CID 162396454
2-methyl-N-[3-(3-pyridinylamino)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56913021
N-[2-oxo-2-(2-oxo-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-8-yl)ethyl]acetamide
CID 118744959
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 16
CID 167451194
US20240336610, Example 25
CID 167451197
US20240336610, Example 29
CID 167451200
US20240336610, Example 11
CID 167451207

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]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 167451196) is (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(C(F)(F)F)c1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LSUTXTRRZDITAP-BWNFHQQQSA-N. The full InChI is InChI=1S/C24H27F6N5O3/c1-21(2,3)17(34-20(38)24(28,29)30)19(37)35-10-13-15(22(13,4)5)16(35)18(36)33-14(7-31)11-6-12(9-32-8-11)23(25,26)27/h6,8-9,13-17H,10H2,1-5H3,(H,33,36)(H,34,38)/t13-,14?,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167451196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).