1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C30H27F2N7O4 — CID 118323432

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1c(C(C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)oc2ccc(F)cc12
InChIInChI=1S/C30H27F2N7O4/c1-15-21-10-19(31)4-6-25(21)43-28(15)16(2)36-30(42)24-11-20(32)13-38(24)26(40)14-39-23-5-3-17(18-7-8-34-35-12-18)9-22(23)27(37-39)29(33)41/h3-10,12,16,20,24H,11,13-14H2,1-2H3,(H2,33,41)(H,36,42)/t16?,20-,24+/m1/s1
InChIKeyQVPCYLQGYTWJBK-DZHRLERZSA-N
MW587.59 g/mol
LogP3.60
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323432) has the molecular formula C30H27F2N7O4 and a molecular weight of 587.59 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323432
Molecular FormulaC30H27F2N7O4
Molecular Weight587.59 g/mol
Exact Mass587.21
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1c(C(C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)oc2ccc(F)cc12
InChIInChI=1S/C30H27F2N7O4/c1-15-21-10-19(31)4-6-25(21)43-28(15)16(2)36-30(42)24-11-20(32)13-38(24)26(40)14-39-23-5-3-17(18-7-8-34-35-12-18)9-22(23)27(37-39)29(33)41/h3-10,12,16,20,24H,11,13-14H2,1-2H3,(H2,33,41)(H,36,42)/t16?,20-,24+/m1/s1
InChIKeyQVPCYLQGYTWJBK-DZHRLERZSA-N
XLogP3.60
TPSA149.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323432) is 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1c(C(C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)oc2ccc(F)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is QVPCYLQGYTWJBK-DZHRLERZSA-N. The full InChI is InChI=1S/C30H27F2N7O4/c1-15-21-10-19(31)4-6-25(21)43-28(15)16(2)36-30(42)24-11-20(32)13-38(24)26(40)14-39-23-5-3-17(18-7-8-34-35-12-18)9-22(23)27(37-39)29(33)41/h3-10,12,16,20,24H,11,13-14H2,1-2H3,(H2,33,41)(H,36,42)/t16?,20-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 587.59 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).