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

C34H37BrF2N8O3 — CID 135319334

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN(CCF)CCF)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H37BrF2N8O3/c1-19-5-6-28(35)40-32(19)41-33(48)26-13-34(18-43(9-7-36)10-8-37)14-27(34)45(26)29(47)17-44-31-20(2)11-23(24-15-38-22(4)39-16-24)12-25(31)30(42-44)21(3)46/h5-6,11-12,15-16,26-27H,7-10,13-14,17-18H2,1-4H3,(H,40,41,48)/t26-,27+,34-/m0/s1
InChIKeyYPZZSKQAWMVYQA-MZXMJASYSA-N
MW723.62 g/mol
LogP5.02
Rot. Bonds12

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

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135319334) has the molecular formula C34H37BrF2N8O3 and a molecular weight of 723.62 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135319334
Molecular FormulaC34H37BrF2N8O3
Molecular Weight723.62 g/mol
Exact Mass722.21
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN(CCF)CCF)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H37BrF2N8O3/c1-19-5-6-28(35)40-32(19)41-33(48)26-13-34(18-43(9-7-36)10-8-37)14-27(34)45(26)29(47)17-44-31-20(2)11-23(24-15-38-22(4)39-16-24)12-25(31)30(42-44)21(3)46/h5-6,11-12,15-16,26-27H,7-10,13-14,17-18H2,1-4H3,(H,40,41,48)/t26-,27+,34-/m0/s1
InChIKeyYPZZSKQAWMVYQA-MZXMJASYSA-N
XLogP5.02
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
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-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-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-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135319334) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-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(CN(CCF)CCF)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YPZZSKQAWMVYQA-MZXMJASYSA-N. The full InChI is InChI=1S/C34H37BrF2N8O3/c1-19-5-6-28(35)40-32(19)41-33(48)26-13-34(18-43(9-7-36)10-8-37)14-27(34)45(26)29(47)17-44-31-20(2)11-23(24-15-38-22(4)39-16-24)12-25(31)30(42-44)21(3)46/h5-6,11-12,15-16,26-27H,7-10,13-14,17-18H2,1-4H3,(H,40,41,48)/t26-,27+,34-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 723.62 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[bis(2-fluoroethyl)amino]methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135319334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).