(2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C35H34BrFN6O4 — CID 126643123

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ccc(N2C[C@@H]3CC[C@H]2C=C3c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1
InChIInChI=1S/C35H34BrFN6O4/c1-20(44)34-28-14-21(27-16-25-8-6-22(27)17-41(25)24-9-11-26(47-2)12-10-24)7-13-29(28)43(40-34)19-33(45)42-18-23(37)15-30(42)35(46)39-32-5-3-4-31(36)38-32/h3-5,7,9-14,16,22-23,25,30H,6,8,15,17-19H2,1-2H3,(H,38,39,46)/t22-,23+,25-,30-/m0/s1
InChIKeyMYDZGPCMCSPANW-TXUMSWNFSA-N
MW701.60 g/mol
LogP5.66
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643123) has the molecular formula C35H34BrFN6O4 and a molecular weight of 701.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643123
Molecular FormulaC35H34BrFN6O4
Molecular Weight701.60 g/mol
Exact Mass700.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ccc(N2C[C@@H]3CC[C@H]2C=C3c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1
InChIInChI=1S/C35H34BrFN6O4/c1-20(44)34-28-14-21(27-16-25-8-6-22(27)17-41(25)24-9-11-26(47-2)12-10-24)7-13-29(28)43(40-34)19-33(45)42-18-23(37)15-30(42)35(46)39-32-5-3-4-31(36)38-32/h3-5,7,9-14,16,22-23,25,30H,6,8,15,17-19H2,1-2H3,(H,38,39,46)/t22-,23+,25-,30-/m0/s1
InChIKeyMYDZGPCMCSPANW-TXUMSWNFSA-N
XLogP5.66
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643123) is (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is COc1ccc(N2C[C@@H]3CC[C@H]2C=C3c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MYDZGPCMCSPANW-TXUMSWNFSA-N. The full InChI is InChI=1S/C35H34BrFN6O4/c1-20(44)34-28-14-21(27-16-25-8-6-22(27)17-41(25)24-9-11-26(47-2)12-10-24)7-13-29(28)43(40-34)19-33(45)42-18-23(37)15-30(42)35(46)39-32-5-3-4-31(36)38-32/h3-5,7,9-14,16,22-23,25,30H,6,8,15,17-19H2,1-2H3,(H,38,39,46)/t22-,23+,25-,30-/m0/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).