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

C29H29BrN8O4 — CID 167316563

IUPAC(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2cc3c(C(=O)CO)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/c1-14-5-6-23(30)34-27(14)35-28(42)20-8-29(4)9-22(29)38(20)24(41)12-37-26-15(2)33-19(17-10-31-16(3)32-11-17)7-18(26)25(36-37)21(40)13-39/h5-7,10-11,20,22,39H,8-9,12-13H2,1-4H3,(H,34,35,42)/t20-,22+,29-/m0/s1
InChIKeyRZSPYLYEYLGWAK-ZRDJEALESA-N
MW633.51 g/mol
LogP3.16
Rot. Bonds7

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

(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316563) has the molecular formula C29H29BrN8O4 and a molecular weight of 633.51 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID167316563
Molecular FormulaC29H29BrN8O4
Molecular Weight633.51 g/mol
Exact Mass632.15
IUPAC Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2cc3c(C(=O)CO)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/c1-14-5-6-23(30)34-27(14)35-28(42)20-8-29(4)9-22(29)38(20)24(41)12-37-26-15(2)33-19(17-10-31-16(3)32-11-17)7-18(26)25(36-37)21(40)13-39/h5-7,10-11,20,22,39H,8-9,12-13H2,1-4H3,(H,34,35,42)/t20-,22+,29-/m0/s1
InChIKeyRZSPYLYEYLGWAK-ZRDJEALESA-N
XLogP3.16
TPSA156.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-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)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316563) is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2cc3c(C(=O)CO)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)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RZSPYLYEYLGWAK-ZRDJEALESA-N. The full InChI is InChI=1S/C29H29BrN8O4/c1-14-5-6-23(30)34-27(14)35-28(42)20-8-29(4)9-22(29)38(20)24(41)12-37-26-15(2)33-19(17-10-31-16(3)32-11-17)7-18(26)25(36-37)21(40)13-39/h5-7,10-11,20,22,39H,8-9,12-13H2,1-4H3,(H,34,35,42)/t20-,22+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 633.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(2-hydroxyacetyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).