(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H34BrF6N9O3 — CID 170089098

About (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170089098) has the molecular formula C34H34BrF6N9O3 and a molecular weight of 810.60 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170089098
• Molecular Formula: C34H34BrF6N9O3
• Molecular Weight: 810.60 g/mol
• Exact Mass: 809.19
• IUPAC Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2CN(CCC(F)(F)F)CCC(F)(F)F)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H34BrF6N9O3/c1-18(51)29-22-10-23(21-13-42-19(2)43-14-21)44-15-25(22)49(47-29)17-28(52)50-24(11-32(3)12-26(32)50)31(53)46-30-20(4-5-27(35)45-30)16-48(8-6-33(36,37)38)9-7-34(39,40)41/h4-5,10,13-15,24,26H,6-9,11-12,16-17H2,1-3H3,(H,45,46,53)/t24-,26?,32-/m0/s1
• InChIKey: MEPAUWDVIQBTJF-YPWIVMNESA-N
• XLogP: 6.28
• TPSA: 139.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170089098) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2CN(CCC(F)(F)F)CCC(F)(F)F)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is MEPAUWDVIQBTJF-YPWIVMNESA-N. The full InChI is InChI=1S/C34H34BrF6N9O3/c1-18(51)29-22-10-23(21-13-42-19(2)43-14-21)44-15-25(22)49(47-29)17-28(52)50-24(11-32(3)12-26(32)50)31(53)46-30-20(4-5-27(35)45-30)16-48(8-6-33(36,37)38)9-7-34(39,40)41/h4-5,10,13-15,24,26H,6-9,11-12,16-17H2,1-3H3,(H,45,46,53)/t24-,26?,32-/m0/s1.

What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 810.60 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[3-[[bis(3,3,3-trifluoropropyl)amino]methyl]-6-bromo-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170089098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).