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

C31H27BrN8O4 — CID 135317498

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(c4cnco4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H27BrN8O4/c1-16-4-7-26(32)36-29(16)37-30(43)23-9-31(25-13-33-15-44-25)10-24(31)40(23)27(42)14-39-22-6-5-19(20-11-34-18(3)35-12-20)8-21(22)28(38-39)17(2)41/h4-8,11-13,15,23-24H,9-10,14H2,1-3H3,(H,36,37,43)/t23-,24+,31+/m0/s1
InChIKeyKAIMWQIPIOOMRA-BKZGZDJESA-N
MW655.51 g/mol
LogP4.41
Rot. Bonds7

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

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317498) has the molecular formula C31H27BrN8O4 and a molecular weight of 655.51 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317498
Molecular FormulaC31H27BrN8O4
Molecular Weight655.51 g/mol
Exact Mass654.13
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(c4cnco4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H27BrN8O4/c1-16-4-7-26(32)36-29(16)37-30(43)23-9-31(25-13-33-15-44-25)10-24(31)40(23)27(42)14-39-22-6-5-19(20-11-34-18(3)35-12-20)8-21(22)28(38-39)17(2)41/h4-8,11-13,15,23-24H,9-10,14H2,1-3H3,(H,36,37,43)/t23-,24+,31+/m0/s1
InChIKeyKAIMWQIPIOOMRA-BKZGZDJESA-N
XLogP4.41
TPSA149.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317498) is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-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(c4cnco4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KAIMWQIPIOOMRA-BKZGZDJESA-N. The full InChI is InChI=1S/C31H27BrN8O4/c1-16-4-7-26(32)36-29(16)37-30(43)23-9-31(25-13-33-15-44-25)10-24(31)40(23)27(42)14-39-22-6-5-19(20-11-34-18(3)35-12-20)8-21(22)28(38-39)17(2)41/h4-8,11-13,15,23-24H,9-10,14H2,1-3H3,(H,36,37,43)/t23-,24+,31+/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 655.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).