(2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H26BrFN6O3S — CID 126643198

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3nc4c(s3)CCCC4)cc12
InChIInChI=1S/C28H26BrFN6O3S/c1-15(37)26-18-11-16(28-31-19-5-2-3-6-22(19)40-28)9-10-20(18)36(34-26)14-25(38)35-13-17(30)12-21(35)27(39)33-24-8-4-7-23(29)32-24/h4,7-11,17,21H,2-3,5-6,12-14H2,1H3,(H,32,33,39)/t17-,21+/m1/s1
InChIKeyIIEPFMDGZMXQAC-UTKZUKDTSA-N
MW625.52 g/mol
LogP4.98
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643198) has the molecular formula C28H26BrFN6O3S and a molecular weight of 625.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643198
Molecular FormulaC28H26BrFN6O3S
Molecular Weight625.52 g/mol
Exact Mass624.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3nc4c(s3)CCCC4)cc12
InChIInChI=1S/C28H26BrFN6O3S/c1-15(37)26-18-11-16(28-31-19-5-2-3-6-22(19)40-28)9-10-20(18)36(34-26)14-25(38)35-13-17(30)12-21(35)27(39)33-24-8-4-7-23(29)32-24/h4,7-11,17,21H,2-3,5-6,12-14H2,1H3,(H,32,33,39)/t17-,21+/m1/s1
InChIKeyIIEPFMDGZMXQAC-UTKZUKDTSA-N
XLogP4.98
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643198) is (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3nc4c(s3)CCCC4)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IIEPFMDGZMXQAC-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H26BrFN6O3S/c1-15(37)26-18-11-16(28-31-19-5-2-3-6-22(19)40-28)9-10-20(18)36(34-26)14-25(38)35-13-17(30)12-21(35)27(39)33-24-8-4-7-23(29)32-24/h4,7-11,17,21H,2-3,5-6,12-14H2,1H3,(H,32,33,39)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 625.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).