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

C27H20BrF2N7O3 — CID 118322979

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C27H20BrF2N7O3/c1-15(38)26-19-9-16(6-8-23-31-11-18(30)12-32-23)5-7-20(19)37(35-26)14-25(39)36-13-17(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24/h2-5,7,9,11-12,17,21H,10,13-14H2,1H3,(H,33,34,40)/t17-,21+/m1/s1
InChIKeyTYOXWFZUJWEMKJ-UTKZUKDTSA-N
MW608.40 g/mol
LogP3.30
Rot. Bonds5

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322979) has the molecular formula C27H20BrF2N7O3 and a molecular weight of 608.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322979
Molecular FormulaC27H20BrF2N7O3
Molecular Weight608.40 g/mol
Exact Mass607.08
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C27H20BrF2N7O3/c1-15(38)26-19-9-16(6-8-23-31-11-18(30)12-32-23)5-7-20(19)37(35-26)14-25(39)36-13-17(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24/h2-5,7,9,11-12,17,21H,10,13-14H2,1H3,(H,33,34,40)/t17-,21+/m1/s1
InChIKeyTYOXWFZUJWEMKJ-UTKZUKDTSA-N
XLogP3.30
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118322979) is (2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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-(5-fluoropyrimidin-2-yl)ethynyl]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-(5-fluoropyrimidin-2-yl)ethynyl]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(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is TYOXWFZUJWEMKJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H20BrF2N7O3/c1-15(38)26-19-9-16(6-8-23-31-11-18(30)12-32-23)5-7-20(19)37(35-26)14-25(39)36-13-17(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24/h2-5,7,9,11-12,17,21H,10,13-14H2,1H3,(H,33,34,40)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 608.40 g/mol, XLogP of 3.30, 5 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-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).