(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H32BrF3N12O3 — CID 159993694

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN3CCn4c(nnc4C(F)(F)F)C3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H32BrF3N12O3/c1-17(51)29-21-8-22(20-11-39-18(2)40-12-20)41-13-24(21)49(46-29)16-28(52)50-23(9-33(3)10-25(33)50)31(53)43-30-19(4-5-26(35)42-30)14-47-6-7-48-27(15-47)44-45-32(48)34(36,37)38/h4-5,8,11-13,23,25H,6-7,9-10,14-16H2,1-3H3,(H,42,43,53)/t23-,25+,33-/m0/s1
InChIKeyOHGUVAFLLMVJPI-BGEGRKSBSA-N
MW793.61 g/mol
LogP4.20
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159993694) has the molecular formula C34H32BrF3N12O3 and a molecular weight of 793.61 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID159993694
Molecular FormulaC34H32BrF3N12O3
Molecular Weight793.61 g/mol
Exact Mass792.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN3CCn4c(nnc4C(F)(F)F)C3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H32BrF3N12O3/c1-17(51)29-21-8-22(20-11-39-18(2)40-12-20)41-13-24(21)49(46-29)16-28(52)50-23(9-33(3)10-25(33)50)31(53)43-30-19(4-5-26(35)42-30)14-47-6-7-48-27(15-47)44-45-32(48)34(36,37)38/h4-5,8,11-13,23,25H,6-7,9-10,14-16H2,1-3H3,(H,42,43,53)/t23-,25+,33-/m0/s1
InChIKeyOHGUVAFLLMVJPI-BGEGRKSBSA-N
XLogP4.20
TPSA169.81 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159993694) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN3CCn4c(nnc4C(F)(F)F)C3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is OHGUVAFLLMVJPI-BGEGRKSBSA-N. The full InChI is InChI=1S/C34H32BrF3N12O3/c1-17(51)29-21-8-22(20-11-39-18(2)40-12-20)41-13-24(21)49(46-29)16-28(52)50-23(9-33(3)10-25(33)50)31(53)43-30-19(4-5-26(35)42-30)14-47-6-7-48-27(15-47)44-45-32(48)34(36,37)38/h4-5,8,11-13,23,25H,6-7,9-10,14-16H2,1-3H3,(H,42,43,53)/t23-,25+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 793.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159993694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).