(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H31BrFN5O7S — CID 152700129

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]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(OCCS(=O)(=O)CC3(C)COC3)cc12
InChIInChI=1S/C28H31BrFN5O7S/c1-17(36)26-20-11-19(42-8-9-43(39,40)16-28(2)14-41-15-28)6-7-21(20)35(33-26)13-25(37)34-12-18(30)10-22(34)27(38)32-24-5-3-4-23(29)31-24/h3-7,11,18,22H,8-10,12-16H2,1-2H3,(H,31,32,38)/t18-,22+/m1/s1
InChIKeyZRJZKBWYDUDGQU-GCJKJVERSA-N
MW680.55 g/mol
LogP2.80
Rot. Bonds11

About (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 152700129) has the molecular formula C28H31BrFN5O7S and a molecular weight of 680.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID152700129
Molecular FormulaC28H31BrFN5O7S
Molecular Weight680.55 g/mol
Exact Mass679.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]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(OCCS(=O)(=O)CC3(C)COC3)cc12
InChIInChI=1S/C28H31BrFN5O7S/c1-17(36)26-20-11-19(42-8-9-43(39,40)16-28(2)14-41-15-28)6-7-21(20)35(33-26)13-25(37)34-12-18(30)10-22(34)27(38)32-24-5-3-4-23(29)31-24/h3-7,11,18,22H,8-10,12-16H2,1-2H3,(H,31,32,38)/t18-,22+/m1/s1
InChIKeyZRJZKBWYDUDGQU-GCJKJVERSA-N
XLogP2.80
TPSA149.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 152700129) is (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]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-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]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(OCCS(=O)(=O)CC3(C)COC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZRJZKBWYDUDGQU-GCJKJVERSA-N. The full InChI is InChI=1S/C28H31BrFN5O7S/c1-17(36)26-20-11-19(42-8-9-43(39,40)16-28(2)14-41-15-28)6-7-21(20)35(33-26)13-25(37)34-12-18(30)10-22(34)27(38)32-24-5-3-4-23(29)31-24/h3-7,11,18,22H,8-10,12-16H2,1-2H3,(H,31,32,38)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 680.55 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 152700129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).