1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide

C25H23BrFN9O3 — CID 126642865

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide
SMILESCNc1ncc2cc(-c3cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)nc3C(N)=O)ccc2n1
InChIInChI=1S/C25H23BrFN9O3/c1-29-25-30-9-14-7-13(5-6-17(14)31-25)16-11-35(34-22(16)23(28)38)12-21(37)36-10-15(27)8-18(36)24(39)33-20-4-2-3-19(26)32-20/h2-7,9,11,15,18H,8,10,12H2,1H3,(H2,28,38)(H,29,30,31)(H,32,33,39)/t15-,18+/m1/s1
InChIKeyTYGWZVJBBFNBGO-QAPCUYQASA-N
MW596.42 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide (PubChem CID 126642865) has the molecular formula C25H23BrFN9O3 and a molecular weight of 596.42 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide
PubChem CID126642865
Molecular FormulaC25H23BrFN9O3
Molecular Weight596.42 g/mol
Exact Mass595.11
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide
SMILESCNc1ncc2cc(-c3cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)nc3C(N)=O)ccc2n1
InChIInChI=1S/C25H23BrFN9O3/c1-29-25-30-9-14-7-13(5-6-17(14)31-25)16-11-35(34-22(16)23(28)38)12-21(37)36-10-15(27)8-18(36)24(39)33-20-4-2-3-19(26)32-20/h2-7,9,11,15,18H,8,10,12H2,1H3,(H2,28,38)(H,29,30,31)(H,32,33,39)/t15-,18+/m1/s1
InChIKeyTYGWZVJBBFNBGO-QAPCUYQASA-N
XLogP2.37
TPSA161.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide (CID 126642865) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide is CNc1ncc2cc(-c3cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)nc3C(N)=O)ccc2n1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide?
The InChIKey is TYGWZVJBBFNBGO-QAPCUYQASA-N. The full InChI is InChI=1S/C25H23BrFN9O3/c1-29-25-30-9-14-7-13(5-6-17(14)31-25)16-11-35(34-22(16)23(28)38)12-21(37)36-10-15(27)8-18(36)24(39)33-20-4-2-3-19(26)32-20/h2-7,9,11,15,18H,8,10,12H2,1H3,(H2,28,38)(H,29,30,31)(H,32,33,39)/t15-,18+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide has a molecular weight of 596.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 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]-4-[2-(methylamino)quinazolin-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 126642865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).