(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H29BrN10O3 — CID 135318559

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cncn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H29BrN10O3/c1-17-4-7-26(32)37-29(17)38-30(45)24-9-31(14-40-16-33-15-36-40)10-25(31)42(24)27(44)13-41-23-6-5-20(21-11-34-19(3)35-12-21)8-22(23)28(39-41)18(2)43/h4-8,11-12,15-16,24-25H,9-10,13-14H2,1-3H3,(H,37,38,45)/t24-,25+,31-/m0/s1
InChIKeyRHXSFVBEYKTWRM-NTWBYJAHSA-N
MW669.54 g/mol
LogP3.76
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318559) has the molecular formula C31H29BrN10O3 and a molecular weight of 669.54 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318559
Molecular FormulaC31H29BrN10O3
Molecular Weight669.54 g/mol
Exact Mass668.16
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cncn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H29BrN10O3/c1-17-4-7-26(32)37-29(17)38-30(45)24-9-31(14-40-16-33-15-36-40)10-25(31)42(24)27(44)13-41-23-6-5-20(21-11-34-19(3)35-12-21)8-22(23)28(39-41)18(2)43/h4-8,11-12,15-16,24-25H,9-10,13-14H2,1-3H3,(H,37,38,45)/t24-,25+,31-/m0/s1
InChIKeyRHXSFVBEYKTWRM-NTWBYJAHSA-N
XLogP3.76
TPSA153.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318559) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-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(Cn4cncn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RHXSFVBEYKTWRM-NTWBYJAHSA-N. The full InChI is InChI=1S/C31H29BrN10O3/c1-17-4-7-26(32)37-29(17)38-30(45)24-9-31(14-40-16-33-15-36-40)10-25(31)42(24)27(44)13-41-23-6-5-20(21-11-34-19(3)35-12-21)8-22(23)28(39-41)18(2)43/h4-8,11-12,15-16,24-25H,9-10,13-14H2,1-3H3,(H,37,38,45)/t24-,25+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 669.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,2,4-triazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).