(1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H31BrFN7O4 — CID 158094525

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C(O)CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H31BrFN7O4/c1-15-5-6-25(32)36-29(15)37-30(44)22-9-31(4)10-24(31)40(22)26(43)14-39-28-20(23(42)11-33)7-18(19-12-34-17(3)35-13-19)8-21(28)27(38-39)16(2)41/h5-8,12-13,22-24,42H,9-11,14H2,1-4H3,(H,36,37,44)/t22-,23?,24+,31-/m0/s1
InChIKeyFOMWECUZBPQSFS-KYPDNYFVSA-N
MW664.54 g/mol
LogP4.49
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158094525) has the molecular formula C31H31BrFN7O4 and a molecular weight of 664.54 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID158094525
Molecular FormulaC31H31BrFN7O4
Molecular Weight664.54 g/mol
Exact Mass663.16
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C(O)CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H31BrFN7O4/c1-15-5-6-25(32)36-29(15)37-30(44)22-9-31(4)10-24(31)40(22)26(43)14-39-28-20(23(42)11-33)7-18(19-12-34-17(3)35-13-19)8-21(28)27(38-39)16(2)41/h5-8,12-13,22-24,42H,9-11,14H2,1-4H3,(H,36,37,44)/t22-,23?,24+,31-/m0/s1
InChIKeyFOMWECUZBPQSFS-KYPDNYFVSA-N
XLogP4.49
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 54.49
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-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158094525) is (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C(O)CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FOMWECUZBPQSFS-KYPDNYFVSA-N. The full InChI is InChI=1S/C31H31BrFN7O4/c1-15-5-6-25(32)36-29(15)37-30(44)22-9-31(4)10-24(31)40(22)26(43)14-39-28-20(23(42)11-33)7-18(19-12-34-17(3)35-13-19)8-21(28)27(38-39)16(2)41/h5-8,12-13,22-24,42H,9-11,14H2,1-4H3,(H,36,37,44)/t22-,23?,24+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 664.54 g/mol, XLogP of 4.49, 8 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-7-(2-fluoro-1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158094525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).