1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C26H19BrF2N8O3 — CID 118322976

IUPAC1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C26H19BrF2N8O3/c27-15-6-18(11-31-8-15)34-26(40)21-7-16(28)12-36(21)23(38)13-37-20-3-1-14(5-19(20)24(35-37)25(30)39)2-4-22-32-9-17(29)10-33-22/h1,3,5-6,8-11,16,21H,7,12-13H2,(H2,30,39)(H,34,40)/t16-,21+/m1/s1
InChIKeyZHBOTTFEMNMJDS-IERDGZPVSA-N
MW609.39 g/mol
LogP2.20
Rot. Bonds5

About 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322976) has the molecular formula C26H19BrF2N8O3 and a molecular weight of 609.39 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322976
Molecular FormulaC26H19BrF2N8O3
Molecular Weight609.39 g/mol
Exact Mass608.07
IUPAC Name1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C26H19BrF2N8O3/c27-15-6-18(11-31-8-15)34-26(40)21-7-16(28)12-36(21)23(38)13-37-20-3-1-14(5-19(20)24(35-37)25(30)39)2-4-22-32-9-17(29)10-33-22/h1,3,5-6,8-11,16,21H,7,12-13H2,(H2,30,39)(H,34,40)/t16-,21+/m1/s1
InChIKeyZHBOTTFEMNMJDS-IERDGZPVSA-N
XLogP2.20
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322976) is 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is ZHBOTTFEMNMJDS-IERDGZPVSA-N. The full InChI is InChI=1S/C26H19BrF2N8O3/c27-15-6-18(11-31-8-15)34-26(40)21-7-16(28)12-36(21)23(38)13-37-20-3-1-14(5-19(20)24(35-37)25(30)39)2-4-22-32-9-17(29)10-33-22/h1,3,5-6,8-11,16,21H,7,12-13H2,(H2,30,39)(H,34,40)/t16-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 609.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(5-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).