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

C25H22BrFN8O4 — CID 126623006

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=c1\ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1O
InChIInChI=1S/C25H22BrFN8O4/c1-13(36)23-17-7-14(15-9-29-25(28)35(39)10-15)5-6-18(17)34(32-23)12-22(37)33-11-16(27)8-19(33)24(38)31-21-4-2-3-20(26)30-21/h2-7,9-10,16,19,28,39H,8,11-12H2,1H3,(H,30,31,38)/b28-25+/t16-,19+/m1/s1
InChIKeyYLCYJQIORCWWKG-IEGSECRBSA-N
MW597.41 g/mol
LogP2.55
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623006) has the molecular formula C25H22BrFN8O4 and a molecular weight of 597.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-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-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623006
Molecular FormulaC25H22BrFN8O4
Molecular Weight597.41 g/mol
Exact Mass596.09
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=c1\ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1O
InChIInChI=1S/C25H22BrFN8O4/c1-13(36)23-17-7-14(15-9-29-25(28)35(39)10-15)5-6-18(17)34(32-23)12-22(37)33-11-16(27)8-19(33)24(38)31-21-4-2-3-20(26)30-21/h2-7,9-10,16,19,28,39H,8,11-12H2,1H3,(H,30,31,38)/b28-25+/t16-,19+/m1/s1
InChIKeyYLCYJQIORCWWKG-IEGSECRBSA-N
XLogP2.55
TPSA159.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-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-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623006) is (2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-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-(1-hydroxy-2-iminopyrimidin-5-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-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is [H]/N=c1\ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1O.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YLCYJQIORCWWKG-IEGSECRBSA-N. The full InChI is InChI=1S/C25H22BrFN8O4/c1-13(36)23-17-7-14(15-9-29-25(28)35(39)10-15)5-6-18(17)34(32-23)12-22(37)33-11-16(27)8-19(33)24(38)31-21-4-2-3-20(26)30-21/h2-7,9-10,16,19,28,39H,8,11-12H2,1H3,(H,30,31,38)/b28-25+/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(1-hydroxy-2-iminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).