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

C27H26BrN7O3 — CID 126643179

IUPAC(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H26BrN7O3/c1-14(36)26-19-8-16(18-11-29-15(2)30-12-18)6-7-20(19)34(33-26)13-25(37)35-21-9-17(21)10-22(35)27(38)32-24-5-3-4-23(28)31-24/h3-8,11-12,14,17,21-22,36H,9-10,13H2,1-2H3,(H,31,32,38)/t14?,17-,21-,22+/m1/s1
InChIKeyBWEGSZOAFGVPCZ-BXKOGVBLSA-N
MW576.46 g/mol
LogP3.64
Rot. Bonds6

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

(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643179) has the molecular formula C27H26BrN7O3 and a molecular weight of 576.46 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643179
Molecular FormulaC27H26BrN7O3
Molecular Weight576.46 g/mol
Exact Mass575.13
IUPAC Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H26BrN7O3/c1-14(36)26-19-8-16(18-11-29-15(2)30-12-18)6-7-20(19)34(33-26)13-25(37)35-21-9-17(21)10-22(35)27(38)32-24-5-3-4-23(28)31-24/h3-8,11-12,14,17,21-22,36H,9-10,13H2,1-2H3,(H,31,32,38)/t14?,17-,21-,22+/m1/s1
InChIKeyBWEGSZOAFGVPCZ-BXKOGVBLSA-N
XLogP3.64
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643179) is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BWEGSZOAFGVPCZ-BXKOGVBLSA-N. The full InChI is InChI=1S/C27H26BrN7O3/c1-14(36)26-19-8-16(18-11-29-15(2)30-12-18)6-7-20(19)34(33-26)13-25(37)35-21-9-17(21)10-22(35)27(38)32-24-5-3-4-23(28)31-24/h3-8,11-12,14,17,21-22,36H,9-10,13H2,1-2H3,(H,31,32,38)/t14?,17-,21-,22+/m1/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 576.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).