1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide

C27H22BrFN8O4 — CID 118322907

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide
SMILESCOc1ncc(C#Cc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H22BrFN8O4/c1-41-27-31-11-16(12-32-27)6-5-15-7-8-19-18(9-15)24(25(30)39)35-37(19)14-23(38)36-13-17(29)10-20(36)26(40)34-22-4-2-3-21(28)33-22/h2-4,7-9,11-12,17,20H,10,13-14H2,1H3,(H2,30,39)(H,33,34,40)/t17-,20+/m1/s1
InChIKeyJBHJFDZROCDZNO-XLIONFOSSA-N
MW621.43 g/mol
LogP2.07
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322907) has the molecular formula C27H22BrFN8O4 and a molecular weight of 621.43 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322907
Molecular FormulaC27H22BrFN8O4
Molecular Weight621.43 g/mol
Exact Mass620.09
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide
SMILESCOc1ncc(C#Cc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H22BrFN8O4/c1-41-27-31-11-16(12-32-27)6-5-15-7-8-19-18(9-15)24(25(30)39)35-37(19)14-23(38)36-13-17(29)10-20(36)26(40)34-22-4-2-3-21(28)33-22/h2-4,7-9,11-12,17,20H,10,13-14H2,1H3,(H2,30,39)(H,33,34,40)/t17-,20+/m1/s1
InChIKeyJBHJFDZROCDZNO-XLIONFOSSA-N
XLogP2.07
TPSA158.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide (CID 118322907) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide is COc1ncc(C#Cc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is JBHJFDZROCDZNO-XLIONFOSSA-N. The full InChI is InChI=1S/C27H22BrFN8O4/c1-41-27-31-11-16(12-32-27)6-5-15-7-8-19-18(9-15)24(25(30)39)35-37(19)14-23(38)36-13-17(29)10-20(36)26(40)34-22-4-2-3-21(28)33-22/h2-4,7-9,11-12,17,20H,10,13-14H2,1H3,(H2,30,39)(H,33,34,40)/t17-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 621.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(2-methoxypyrimidin-5-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).