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

C26H22BrFN8O3 — CID 126643200

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-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)Nc2ccc(F)c(Br)n2)c2ccc(-c3cnc(N)nc3)cc12
InChIInChI=1S/C26H22BrFN8O3/c1-12(37)23-16-6-13(15-9-30-26(29)31-10-15)2-4-18(16)35(34-23)11-22(38)36-19-7-14(19)8-20(36)25(39)33-21-5-3-17(28)24(27)32-21/h2-6,9-10,14,19-20H,7-8,11H2,1H3,(H2,29,30,31)(H,32,33,39)/t14-,19-,20+/m1/s1
InChIKeyBRZRWGUZXHWKKF-XMCHAPAWSA-N
MW593.42 g/mol
LogP3.20
Rot. Bonds6

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643200) has the molecular formula C26H22BrFN8O3 and a molecular weight of 593.42 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643200
Molecular FormulaC26H22BrFN8O3
Molecular Weight593.42 g/mol
Exact Mass592.10
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-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)Nc2ccc(F)c(Br)n2)c2ccc(-c3cnc(N)nc3)cc12
InChIInChI=1S/C26H22BrFN8O3/c1-12(37)23-16-6-13(15-9-30-26(29)31-10-15)2-4-18(16)35(34-23)11-22(38)36-19-7-14(19)8-20(36)25(39)33-21-5-3-17(28)24(27)32-21/h2-6,9-10,14,19-20H,7-8,11H2,1H3,(H2,29,30,31)(H,32,33,39)/t14-,19-,20+/m1/s1
InChIKeyBRZRWGUZXHWKKF-XMCHAPAWSA-N
XLogP3.20
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643200) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-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-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-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)Nc2ccc(F)c(Br)n2)c2ccc(-c3cnc(N)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BRZRWGUZXHWKKF-XMCHAPAWSA-N. The full InChI is InChI=1S/C26H22BrFN8O3/c1-12(37)23-16-6-13(15-9-30-26(29)31-10-15)2-4-18(16)35(34-23)11-22(38)36-19-7-14(19)8-20(36)25(39)33-21-5-3-17(28)24(27)32-21/h2-6,9-10,14,19-20H,7-8,11H2,1H3,(H2,29,30,31)(H,32,33,39)/t14-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 593.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 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-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).