1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H21FN8O3S — CID 118323528

IUPAC1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ncsc3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H21FN8O3S/c27-16-8-21(26(38)32-17-2-3-19-22(9-17)39-13-29-19)34(11-16)23(36)12-35-20-4-1-14(15-5-6-30-31-10-15)7-18(20)24(33-35)25(28)37/h1-7,9-10,13,16,21H,8,11-12H2,(H2,28,37)(H,32,38)/t16-,21+/m1/s1
InChIKeyRSQCUKUXQKMAMV-IERDGZPVSA-N
MW544.57 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323528) has the molecular formula C26H21FN8O3S and a molecular weight of 544.57 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323528
Molecular FormulaC26H21FN8O3S
Molecular Weight544.57 g/mol
Exact Mass544.14
IUPAC Name1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ncsc3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H21FN8O3S/c27-16-8-21(26(38)32-17-2-3-19-22(9-17)39-13-29-19)34(11-16)23(36)12-35-20-4-1-14(15-5-6-30-31-10-15)7-18(20)24(33-35)25(28)37/h1-7,9-10,13,16,21H,8,11-12H2,(H2,28,37)(H,32,38)/t16-,21+/m1/s1
InChIKeyRSQCUKUXQKMAMV-IERDGZPVSA-N
XLogP2.78
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Related Compounds

(1-Phenylindazol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839945
[1-(3,4-Difluorophenyl)indazol-5-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232002
[1-(4-Fluorophenyl)indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232091
5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(2-methyl-1,3-thiazol-5-yl)-1H-indazole-3-carboxamide
CID 139431487
US9598423, Example 225
CID 118085577
US9951086, Example 119
CID 118173113
US9951086, Example 106
CID 118182514
US9951086, Example 101
CID 118182647
US9598423, Example 241
CID 122650837
US11407738, Example 00425
CID 135149171
US10807952, Cmp No. 52
CID 135221693
US10807952, Cmp No. 53
CID 135221720

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323528) is 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-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)Nc2ccc3ncsc3c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is RSQCUKUXQKMAMV-IERDGZPVSA-N. The full InChI is InChI=1S/C26H21FN8O3S/c27-16-8-21(26(38)32-17-2-3-19-22(9-17)39-13-29-19)34(11-16)23(36)12-35-20-4-1-14(15-5-6-30-31-10-15)7-18(20)24(33-35)25(28)37/h1-7,9-10,13,16,21H,8,11-12H2,(H2,28,37)(H,32,38)/t16-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-(1,3-benzothiazol-6-ylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).