1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

C27H25BrFN9O3 — CID 135318337

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)c(F)cc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1
InChIInChI=1S/C27H25BrFN9O3/c1-12-4-16(29)23(28)34-25(12)35-26(41)18-6-27(3)7-20(27)38(18)21(39)11-37-19-10-33-17(14-8-31-13(2)32-9-14)5-15(19)22(36-37)24(30)40/h4-5,8-10,18,20H,6-7,11H2,1-3H3,(H2,30,40)(H,34,35,41)/t18-,20+,27-/m0/s1
InChIKeyPLBPBHJKRXXBNO-SRLOGKKOSA-N
MW622.46 g/mol
LogP2.92
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 135318337) has the molecular formula C27H25BrFN9O3 and a molecular weight of 622.46 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID135318337
Molecular FormulaC27H25BrFN9O3
Molecular Weight622.46 g/mol
Exact Mass621.12
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)c(F)cc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1
InChIInChI=1S/C27H25BrFN9O3/c1-12-4-16(29)23(28)34-25(12)35-26(41)18-6-27(3)7-20(27)38(18)21(39)11-37-19-10-33-17(14-8-31-13(2)32-9-14)5-15(19)22(36-37)24(30)40/h4-5,8-10,18,20H,6-7,11H2,1-3H3,(H2,30,40)(H,34,35,41)/t18-,20+,27-/m0/s1
InChIKeyPLBPBHJKRXXBNO-SRLOGKKOSA-N
XLogP2.92
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 135318337) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is Cc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)c(F)cc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is PLBPBHJKRXXBNO-SRLOGKKOSA-N. The full InChI is InChI=1S/C27H25BrFN9O3/c1-12-4-16(29)23(28)34-25(12)35-26(41)18-6-27(3)7-20(27)38(18)21(39)11-37-19-10-33-17(14-8-31-13(2)32-9-14)5-15(19)22(36-37)24(30)40/h4-5,8-10,18,20H,6-7,11H2,1-3H3,(H2,30,40)(H,34,35,41)/t18-,20+,27-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 622.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 135318337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).