1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide

C34H33BrFN7O4 — CID 139313985

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide
SMILESCOc1ccc(N2C[C@@H]3CC[C@H]2C=C3c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1
InChIInChI=1S/C34H33BrFN7O4/c1-47-24-10-8-22(9-11-24)41-16-20-5-7-23(41)15-25(20)19-6-12-27-26(13-19)32(33(37)45)40-43(27)18-31(44)42-17-21(36)14-28(42)34(46)39-30-4-2-3-29(35)38-30/h2-4,6,8-13,15,20-21,23,28H,5,7,14,16-18H2,1H3,(H2,37,45)(H,38,39,46)/t20-,21+,23-,28-/m0/s1
InChIKeyRSJXDVXHCUHQOL-DDIPFFCFSA-N
MW702.59 g/mol
LogP4.56
Rot. Bonds8

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide (PubChem CID 139313985) has the molecular formula C34H33BrFN7O4 and a molecular weight of 702.59 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide
PubChem CID139313985
Molecular FormulaC34H33BrFN7O4
Molecular Weight702.59 g/mol
Exact Mass701.18
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide
SMILESCOc1ccc(N2C[C@@H]3CC[C@H]2C=C3c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1
InChIInChI=1S/C34H33BrFN7O4/c1-47-24-10-8-22(9-11-24)41-16-20-5-7-23(41)15-25(20)19-6-12-27-26(13-19)32(33(37)45)40-43(27)18-31(44)42-17-21(36)14-28(42)34(46)39-30-4-2-3-29(35)38-30/h2-4,6,8-13,15,20-21,23,28H,5,7,14,16-18H2,1H3,(H2,37,45)(H,38,39,46)/t20-,21+,23-,28-/m0/s1
InChIKeyRSJXDVXHCUHQOL-DDIPFFCFSA-N
XLogP4.56
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
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 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide (CID 139313985) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide is COc1ccc(N2C[C@@H]3CC[C@H]2C=C3c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide?
The InChIKey is RSJXDVXHCUHQOL-DDIPFFCFSA-N. The full InChI is InChI=1S/C34H33BrFN7O4/c1-47-24-10-8-22(9-11-24)41-16-20-5-7-23(41)15-25(20)19-6-12-27-26(13-19)32(33(37)45)40-43(27)18-31(44)42-17-21(36)14-28(42)34(46)39-30-4-2-3-29(35)38-30/h2-4,6,8-13,15,20-21,23,28H,5,7,14,16-18H2,1H3,(H2,37,45)(H,38,39,46)/t20-,21+,23-,28-/m0/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide has a molecular weight of 702.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(1S,4R)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]indazole-3-carboxamide is sourced from PubChem (CID 139313985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).