(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H29BrN8O4 — CID 161188671

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3c(C)n2)cn1
InChIInChI=1S/C29H29BrN8O4/c1-14-6-7-22(30)34-26(14)35-27(41)20-9-29(4)10-21(29)38(20)23(40)13-37-25-15(2)33-19(8-18(25)24(36-37)16(3)39)17-11-31-28(42-5)32-12-17/h6-8,11-12,20-21H,9-10,13H2,1-5H3,(H,34,35,41)/t20-,21+,29-/m0/s1
InChIKeyUTKSNLGDNHOGLG-FONBTEPMSA-N
MW633.51 g/mol
LogP3.89
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 161188671) has the molecular formula C29H29BrN8O4 and a molecular weight of 633.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID161188671
Molecular FormulaC29H29BrN8O4
Molecular Weight633.51 g/mol
Exact Mass632.15
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3c(C)n2)cn1
InChIInChI=1S/C29H29BrN8O4/c1-14-6-7-22(30)34-26(14)35-27(41)20-9-29(4)10-21(29)38(20)23(40)13-37-25-15(2)33-19(8-18(25)24(36-37)16(3)39)17-11-31-28(42-5)32-12-17/h6-8,11-12,20-21H,9-10,13H2,1-5H3,(H,34,35,41)/t20-,21+,29-/m0/s1
InChIKeyUTKSNLGDNHOGLG-FONBTEPMSA-N
XLogP3.89
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.51
LogP ≤ 53.89
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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 161188671) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3c(C)n2)cn1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UTKSNLGDNHOGLG-FONBTEPMSA-N. The full InChI is InChI=1S/C29H29BrN8O4/c1-14-6-7-22(30)34-26(14)35-27(41)20-9-29(4)10-21(29)38(20)23(40)13-37-25-15(2)33-19(8-18(25)24(36-37)16(3)39)17-11-31-28(42-5)32-12-17/h6-8,11-12,20-21H,9-10,13H2,1-5H3,(H,34,35,41)/t20-,21+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 633.51 g/mol, XLogP of 3.89, 7 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-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 161188671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).