1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C32H28F2N8O3S — CID 118323784

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H28F2N8O3S/c33-20-7-4-17(5-8-20)32-39-24-3-1-2-23(29(24)46-32)38-31(45)26-13-21(34)15-41(26)27(43)16-42-25-9-6-18(19-10-11-36-37-14-19)12-22(25)28(40-42)30(35)44/h4-12,14,21,23,26H,1-3,13,15-16H2,(H2,35,44)(H,38,45)/t21-,23?,26+/m1/s1
InChIKeyXGFKZXWWKPCNIT-HEEQAANPSA-N
MW642.69 g/mol
LogP3.99
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323784) has the molecular formula C32H28F2N8O3S and a molecular weight of 642.69 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323784
Molecular FormulaC32H28F2N8O3S
Molecular Weight642.69 g/mol
Exact Mass642.20
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H28F2N8O3S/c33-20-7-4-17(5-8-20)32-39-24-3-1-2-23(29(24)46-32)38-31(45)26-13-21(34)15-41(26)27(43)16-42-25-9-6-18(19-10-11-36-37-14-19)12-22(25)28(40-42)30(35)44/h4-12,14,21,23,26H,1-3,13,15-16H2,(H2,35,44)(H,38,45)/t21-,23?,26+/m1/s1
InChIKeyXGFKZXWWKPCNIT-HEEQAANPSA-N
XLogP3.99
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.69
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]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-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323784) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is XGFKZXWWKPCNIT-HEEQAANPSA-N. The full InChI is InChI=1S/C32H28F2N8O3S/c33-20-7-4-17(5-8-20)32-39-24-3-1-2-23(29(24)46-32)38-31(45)26-13-21(34)15-41(26)27(43)16-42-25-9-6-18(19-10-11-36-37-14-19)12-22(25)28(40-42)30(35)44/h4-12,14,21,23,26H,1-3,13,15-16H2,(H2,35,44)(H,38,45)/t21-,23?,26+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 642.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).