(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C33H41F3N8O2 — CID 139459332

IUPAC(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(CCc1nc(Cn2nc(C(C)(C)NC(=O)C3[C@H]4CNC[C@@H]34)c3ncccc32)ccc1C(F)(F)F)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C33H41F3N8O2/c1-31(2,41-29(45)25-18-12-37-13-19(18)25)10-9-23-22(33(34,35)36)8-7-17(40-23)16-44-24-6-5-11-39-27(24)28(43-44)32(3,4)42-30(46)26-20-14-38-15-21(20)26/h5-8,11,18-21,25-26,37-38H,9-10,12-16H2,1-4H3,(H,41,45)(H,42,46)/t18-,19+,20-,21+,25?,26?
InChIKeyIAXRIIRGGPLFQR-GYHSBVLVSA-N
MW638.74 g/mol
LogP3.00
Rot. Bonds10

About (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 139459332) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID139459332
Molecular FormulaC33H41F3N8O2
Molecular Weight638.74 g/mol
Exact Mass638.33
IUPAC Name(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(CCc1nc(Cn2nc(C(C)(C)NC(=O)C3[C@H]4CNC[C@@H]34)c3ncccc32)ccc1C(F)(F)F)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C33H41F3N8O2/c1-31(2,41-29(45)25-18-12-37-13-19(18)25)10-9-23-22(33(34,35)36)8-7-17(40-23)16-44-24-6-5-11-39-27(24)28(43-44)32(3,4)42-30(46)26-20-14-38-15-21(20)26/h5-8,11,18-21,25-26,37-38H,9-10,12-16H2,1-4H3,(H,41,45)(H,42,46)/t18-,19+,20-,21+,25?,26?
InChIKeyIAXRIIRGGPLFQR-GYHSBVLVSA-N
XLogP3.00
TPSA125.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 139459332) is (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(CCc1nc(Cn2nc(C(C)(C)NC(=O)C3[C@H]4CNC[C@@H]34)c3ncccc32)ccc1C(F)(F)F)NC(=O)C1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is IAXRIIRGGPLFQR-GYHSBVLVSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-31(2,41-29(45)25-18-12-37-13-19(18)25)10-9-23-22(33(34,35)36)8-7-17(40-23)16-44-24-6-5-11-39-27(24)28(43-44)32(3,4)42-30(46)26-20-14-38-15-21(20)26/h5-8,11,18-21,25-26,37-38H,9-10,12-16H2,1-4H3,(H,41,45)(H,42,46)/t18-,19+,20-,21+,25?,26?.
What are the key properties of (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 638.74 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 139459332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).