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

C28H27BrN8O4 — CID 167316625

IUPAC(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@]3(C)C[C@@]2(O)C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H27BrN8O4/c1-14-5-6-22(29)33-25(14)34-26(40)28(41)13-27(4)8-21(27)37(28)23(39)12-36-20-11-32-19(17-9-30-16(3)31-10-17)7-18(20)24(35-36)15(2)38/h5-7,9-11,21,41H,8,12-13H2,1-4H3,(H,33,34,40)/t21-,27-,28-/m1/s1
InChIKeyORGFHYGYQHUPFO-KPGYKUMBSA-N
MW619.48 g/mol
LogP3.20
Rot. Bonds6

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

(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316625) has the molecular formula C28H27BrN8O4 and a molecular weight of 619.48 g/mol. Its IUPAC name is (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID167316625
Molecular FormulaC28H27BrN8O4
Molecular Weight619.48 g/mol
Exact Mass618.13
IUPAC Name(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@]3(C)C[C@@]2(O)C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H27BrN8O4/c1-14-5-6-22(29)33-25(14)34-26(40)28(41)13-27(4)8-21(27)37(28)23(39)12-36-20-11-32-19(17-9-30-16(3)31-10-17)7-18(20)24(35-36)15(2)38/h5-7,9-11,21,41H,8,12-13H2,1-4H3,(H,33,34,40)/t21-,27-,28-/m1/s1
InChIKeyORGFHYGYQHUPFO-KPGYKUMBSA-N
XLogP3.20
TPSA156.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-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,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316625) is (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@]3(C)C[C@@]2(O)C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ORGFHYGYQHUPFO-KPGYKUMBSA-N. The full InChI is InChI=1S/C28H27BrN8O4/c1-14-5-6-22(29)33-25(14)34-26(40)28(41)13-27(4)8-21(27)37(28)23(39)12-36-20-11-32-19(17-9-30-16(3)31-10-17)7-18(20)24(35-36)15(2)38/h5-7,9-11,21,41H,8,12-13H2,1-4H3,(H,33,34,40)/t21-,27-,28-/m1/s1.
What are the key properties of (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 619.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-hydroxy-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).