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

C35H35BrF2N8O4 — CID 135319008

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-[[(2,2-difluorocyclopentanecarbonyl)amino]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(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrF2N8O4/c1-18-6-9-28(36)42-31(18)43-33(50)26-12-34(17-41-32(49)24-5-4-10-35(24,37)38)13-27(34)46(26)29(48)16-45-25-8-7-21(22-14-39-20(3)40-15-22)11-23(25)30(44-45)19(2)47/h6-9,11,14-15,24,26-27H,4-5,10,12-13,16-17H2,1-3H3,(H,41,49)(H,42,43,50)/t24?,26-,27+,34-/m0/s1
InChIKeyNNIAVZGUJRVMDY-UTFGXMCBSA-N
MW749.62 g/mol
LogP5.02
Rot. Bonds9

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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135319008) has the molecular formula C35H35BrF2N8O4 and a molecular weight of 749.62 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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135319008
Molecular FormulaC35H35BrF2N8O4
Molecular Weight749.62 g/mol
Exact Mass748.19
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-[[(2,2-difluorocyclopentanecarbonyl)amino]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(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrF2N8O4/c1-18-6-9-28(36)42-31(18)43-33(50)26-12-34(17-41-32(49)24-5-4-10-35(24,37)38)13-27(34)46(26)29(48)16-45-25-8-7-21(22-14-39-20(3)40-15-22)11-23(25)30(44-45)19(2)47/h6-9,11,14-15,24,26-27H,4-5,10,12-13,16-17H2,1-3H3,(H,41,49)(H,42,43,50)/t24?,26-,27+,34-/m0/s1
InChIKeyNNIAVZGUJRVMDY-UTFGXMCBSA-N
XLogP5.02
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135319008) 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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-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-[[(2,2-difluorocyclopentanecarbonyl)amino]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(CNC(=O)C4CCCC4(F)F)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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is NNIAVZGUJRVMDY-UTFGXMCBSA-N. The full InChI is InChI=1S/C35H35BrF2N8O4/c1-18-6-9-28(36)42-31(18)43-33(50)26-12-34(17-41-32(49)24-5-4-10-35(24,37)38)13-27(34)46(26)29(48)16-45-25-8-7-21(22-14-39-20(3)40-15-22)11-23(25)30(44-45)19(2)47/h6-9,11,14-15,24,26-27H,4-5,10,12-13,16-17H2,1-3H3,(H,41,49)(H,42,43,50)/t24?,26-,27+,34-/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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-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-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 749.62 g/mol, XLogP of 5.02, 9 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135319008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).