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

C26H18BrF3N8O3 — CID 118333468

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-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)Nc2nc(Br)ccc2F)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C26H18BrF3N8O3/c27-20-5-3-17(30)25(34-20)35-26(41)19-8-14(28)11-37(19)22(39)12-38-18-4-1-13(7-16(18)23(36-38)24(31)40)2-6-21-32-9-15(29)10-33-21/h1,3-5,7,9-10,14,19H,8,11-12H2,(H2,31,40)(H,34,35,41)/t14-,19+/m1/s1
InChIKeyGMOYDVNMMBHZTE-KUHUBIRLSA-N
MW627.38 g/mol
LogP2.34
Rot. Bonds5

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

1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118333468) has the molecular formula C26H18BrF3N8O3 and a molecular weight of 627.38 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-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-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118333468
Molecular FormulaC26H18BrF3N8O3
Molecular Weight627.38 g/mol
Exact Mass626.06
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-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)Nc2nc(Br)ccc2F)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C26H18BrF3N8O3/c27-20-5-3-17(30)25(34-20)35-26(41)19-8-14(28)11-37(19)22(39)12-38-18-4-1-13(7-16(18)23(36-38)24(31)40)2-6-21-32-9-15(29)10-33-21/h1,3-5,7,9-10,14,19H,8,11-12H2,(H2,31,40)(H,34,35,41)/t14-,19+/m1/s1
InChIKeyGMOYDVNMMBHZTE-KUHUBIRLSA-N
XLogP2.34
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-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-3-fluoro-2-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-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118333468) is 1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-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-[(6-bromo-3-fluoro-2-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-[(6-bromo-3-fluoro-2-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)Nc2nc(Br)ccc2F)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is GMOYDVNMMBHZTE-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H18BrF3N8O3/c27-20-5-3-17(30)25(34-20)35-26(41)19-8-14(28)11-37(19)22(39)12-38-18-4-1-13(7-16(18)23(36-38)24(31)40)2-6-21-32-9-15(29)10-33-21/h1,3-5,7,9-10,14,19H,8,11-12H2,(H2,31,40)(H,34,35,41)/t14-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 627.38 g/mol, XLogP of 2.34, 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-[(6-bromo-3-fluoro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118333468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).