(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H27BrN8O3 — CID 126642943

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C31H27BrN8O3/c1-16(41)30-21-9-18(20-13-33-28-12-22(17-5-6-17)36-39(28)14-20)7-8-23(21)38(37-30)15-29(42)40-24-10-19(24)11-25(40)31(43)35-27-4-2-3-26(32)34-27/h2-4,7-9,12-14,17,19,24-25H,5-6,10-11,15H2,1H3,(H,34,35,43)/t19-,24-,25+/m1/s1
InChIKeyXRSSRQHKTRWOAZ-WVQWTBLQSA-N
MW639.51 g/mol
LogP4.61
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126642943) has the molecular formula C31H27BrN8O3 and a molecular weight of 639.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126642943
Molecular FormulaC31H27BrN8O3
Molecular Weight639.51 g/mol
Exact Mass638.14
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C31H27BrN8O3/c1-16(41)30-21-9-18(20-13-33-28-12-22(17-5-6-17)36-39(28)14-20)7-8-23(21)38(37-30)15-29(42)40-24-10-19(24)11-25(40)31(43)35-27-4-2-3-26(32)34-27/h2-4,7-9,12-14,17,19,24-25H,5-6,10-11,15H2,1H3,(H,34,35,43)/t19-,24-,25+/m1/s1
InChIKeyXRSSRQHKTRWOAZ-WVQWTBLQSA-N
XLogP4.61
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-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-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126642943) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XRSSRQHKTRWOAZ-WVQWTBLQSA-N. The full InChI is InChI=1S/C31H27BrN8O3/c1-16(41)30-21-9-18(20-13-33-28-12-22(17-5-6-17)36-39(28)14-20)7-8-23(21)38(37-30)15-29(42)40-24-10-19(24)11-25(40)31(43)35-27-4-2-3-26(32)34-27/h2-4,7-9,12-14,17,19,24-25H,5-6,10-11,15H2,1H3,(H,34,35,43)/t19-,24-,25+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 639.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126642943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).