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

C27H22BrFN8O3 — CID 126623120

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-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(-c3cnc(CC#N)nc3)cc12
InChIInChI=1S/C27H22BrFN8O3/c1-15(38)26-19-9-16(17-11-31-23(7-8-30)32-12-17)5-6-20(19)37(35-26)14-25(39)36-13-18(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24/h2-6,9,11-12,18,21H,7,10,13-14H2,1H3,(H,33,34,40)/t18-,21+/m1/s1
InChIKeyRMLRZUMDNNVOEB-NQIIRXRSSA-N
MW605.43 g/mol
LogP3.50
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623120) has the molecular formula C27H22BrFN8O3 and a molecular weight of 605.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-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-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623120
Molecular FormulaC27H22BrFN8O3
Molecular Weight605.43 g/mol
Exact Mass604.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-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(-c3cnc(CC#N)nc3)cc12
InChIInChI=1S/C27H22BrFN8O3/c1-15(38)26-19-9-16(17-11-31-23(7-8-30)32-12-17)5-6-20(19)37(35-26)14-25(39)36-13-18(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24/h2-6,9,11-12,18,21H,7,10,13-14H2,1H3,(H,33,34,40)/t18-,21+/m1/s1
InChIKeyRMLRZUMDNNVOEB-NQIIRXRSSA-N
XLogP3.50
TPSA146.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(cyanomethyl)pyrimidin-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-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623120) is (2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-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-[2-(cyanomethyl)pyrimidin-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-[2-(cyanomethyl)pyrimidin-5-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(-c3cnc(CC#N)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RMLRZUMDNNVOEB-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H22BrFN8O3/c1-15(38)26-19-9-16(17-11-31-23(7-8-30)32-12-17)5-6-20(19)37(35-26)14-25(39)36-13-18(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24/h2-6,9,11-12,18,21H,7,10,13-14H2,1H3,(H,33,34,40)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 605.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[2-(cyanomethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).