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

C34H37BrFN9O3 — CID 158323509

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-[(4-fluoro-4-methylpiperidin-1-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)ccc3CN3CCC(C)(F)CC3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H37BrFN9O3/c1-19(46)30-23-11-24(22-14-37-20(2)38-15-22)39-16-26(23)44(42-30)18-29(47)45-25(12-33(3)13-27(33)45)32(48)41-31-21(5-6-28(35)40-31)17-43-9-7-34(4,36)8-10-43/h5-6,11,14-16,25,27H,7-10,12-13,17-18H2,1-4H3,(H,40,41,48)/t25-,27+,33-/m0/s1
InChIKeyGPDBADBNCMFDIJ-PHZRBTHJSA-N
MW718.63 g/mol
LogP4.90
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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158323509) has the molecular formula C34H37BrFN9O3 and a molecular weight of 718.63 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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID158323509
Molecular FormulaC34H37BrFN9O3
Molecular Weight718.63 g/mol
Exact Mass717.22
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-[(4-fluoro-4-methylpiperidin-1-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)ccc3CN3CCC(C)(F)CC3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H37BrFN9O3/c1-19(46)30-23-11-24(22-14-37-20(2)38-15-22)39-16-26(23)44(42-30)18-29(47)45-25(12-33(3)13-27(33)45)32(48)41-31-21(5-6-28(35)40-31)17-43-9-7-34(4,36)8-10-43/h5-6,11,14-16,25,27H,7-10,12-13,17-18H2,1-4H3,(H,40,41,48)/t25-,27+,33-/m0/s1
InChIKeyGPDBADBNCMFDIJ-PHZRBTHJSA-N
XLogP4.90
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158323509) 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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-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)ccc3CN3CCC(C)(F)CC3)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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GPDBADBNCMFDIJ-PHZRBTHJSA-N. The full InChI is InChI=1S/C34H37BrFN9O3/c1-19(46)30-23-11-24(22-14-37-20(2)38-15-22)39-16-26(23)44(42-30)18-29(47)45-25(12-33(3)13-27(33)45)32(48)41-31-21(5-6-28(35)40-31)17-43-9-7-34(4,36)8-10-43/h5-6,11,14-16,25,27H,7-10,12-13,17-18H2,1-4H3,(H,40,41,48)/t25-,27+,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-[(4-fluoro-4-methylpiperidin-1-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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 718.63 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158323509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).