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

C27H22BrFN8O3 — CID 118322927

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESCc1cnc(C#Cc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)nc1
InChIInChI=1S/C27H22BrFN8O3/c1-15-11-31-22(32-12-15)8-6-16-5-7-19-18(9-16)25(26(30)39)35-37(19)14-24(38)36-13-17(29)10-20(36)27(40)34-23-4-2-3-21(28)33-23/h2-5,7,9,11-12,17,20H,10,13-14H2,1H3,(H2,30,39)(H,33,34,40)/t17-,20+/m1/s1
InChIKeyZHTFZADTADRJKQ-XLIONFOSSA-N
MW605.43 g/mol
LogP2.37
Rot. Bonds5

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

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322927) has the molecular formula C27H22BrFN8O3 and a molecular weight of 605.43 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-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-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322927
Molecular FormulaC27H22BrFN8O3
Molecular Weight605.43 g/mol
Exact Mass604.10
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESCc1cnc(C#Cc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)nc1
InChIInChI=1S/C27H22BrFN8O3/c1-15-11-31-22(32-12-15)8-6-16-5-7-19-18(9-16)25(26(30)39)35-37(19)14-24(38)36-13-17(29)10-20(36)27(40)34-23-4-2-3-21(28)33-23/h2-5,7,9,11-12,17,20H,10,13-14H2,1H3,(H2,30,39)(H,33,34,40)/t17-,20+/m1/s1
InChIKeyZHTFZADTADRJKQ-XLIONFOSSA-N
XLogP2.37
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.43
LogP ≤ 52.37
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'}

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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-(5-methylpyrimidin-2-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-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322927) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-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-(5-methylpyrimidin-2-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-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide is Cc1cnc(C#Cc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)nc1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is ZHTFZADTADRJKQ-XLIONFOSSA-N. The full InChI is InChI=1S/C27H22BrFN8O3/c1-15-11-31-22(32-12-15)8-6-16-5-7-19-18(9-16)25(26(30)39)35-37(19)14-24(38)36-13-17(29)10-20(36)27(40)34-23-4-2-3-21(28)33-23/h2-5,7,9,11-12,17,20H,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-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 605.43 g/mol, XLogP of 2.37, 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-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-methylpyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).