1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C28H22F2N6O3S — CID 135221720

IUPAC1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncsc4c3)c2F)c2ccccc12
InChIInChI=1S/C28H22F2N6O3S/c29-16-11-22(35(12-16)24(37)13-36-21-7-2-1-4-18(21)26(34-36)27(31)38)28(39)33-20-6-3-5-17(25(20)30)15-8-9-19-23(10-15)40-14-32-19/h1-10,14,16,22H,11-13H2,(H2,31,38)(H,33,39)/t16-,22+/m1/s1
InChIKeyHSSFWKANYWTKNG-ZHRRBRCNSA-N
MW560.59 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221720) has the molecular formula C28H22F2N6O3S and a molecular weight of 560.59 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221720
Molecular FormulaC28H22F2N6O3S
Molecular Weight560.59 g/mol
Exact Mass560.14
IUPAC Name1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncsc4c3)c2F)c2ccccc12
InChIInChI=1S/C28H22F2N6O3S/c29-16-11-22(35(12-16)24(37)13-36-21-7-2-1-4-18(21)26(34-36)27(31)38)28(39)33-20-6-3-5-17(25(20)30)15-8-9-19-23(10-15)40-14-32-19/h1-10,14,16,22H,11-13H2,(H2,31,38)(H,33,39)/t16-,22+/m1/s1
InChIKeyHSSFWKANYWTKNG-ZHRRBRCNSA-N
XLogP4.13
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221720) is 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncsc4c3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is HSSFWKANYWTKNG-ZHRRBRCNSA-N. The full InChI is InChI=1S/C28H22F2N6O3S/c29-16-11-22(35(12-16)24(37)13-36-21-7-2-1-4-18(21)26(34-36)27(31)38)28(39)33-20-6-3-5-17(25(20)30)15-8-9-19-23(10-15)40-14-32-19/h1-10,14,16,22H,11-13H2,(H2,31,38)(H,33,39)/t16-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 560.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(1,3-benzothiazol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).