[5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C25H30BrFN6O6 — CID 175680913

IUPAC[5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCNc1cnc(F)c(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C25H30BrFN6O6/c1-13-9-31(10-14(2)39-13)24(34)17-5-15(26)6-20(33(36)37)22(17)30-19-11-32(12-21(19)38-4)25(35)18-7-16(28-3)8-29-23(18)27/h5-8,13-14,19,21,28,30H,9-12H2,1-4H3/t13-,14+,19-,21-/m0/s1
InChIKeyQZTPZQSFJFIFOC-AAJFEFCHSA-N
MW609.45 g/mol
LogP3.13
Rot. Bonds7

About [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 175680913) has the molecular formula C25H30BrFN6O6 and a molecular weight of 609.45 g/mol. Its IUPAC name is [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID175680913
Molecular FormulaC25H30BrFN6O6
Molecular Weight609.45 g/mol
Exact Mass608.14
IUPAC Name[5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCNc1cnc(F)c(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C25H30BrFN6O6/c1-13-9-31(10-14(2)39-13)24(34)17-5-15(26)6-20(33(36)37)22(17)30-19-11-32(12-21(19)38-4)25(35)18-7-16(28-3)8-29-23(18)27/h5-8,13-14,19,21,28,30H,9-12H2,1-4H3/t13-,14+,19-,21-/m0/s1
InChIKeyQZTPZQSFJFIFOC-AAJFEFCHSA-N
XLogP3.13
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 175680913) is [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is CNc1cnc(F)c(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1.
What is the InChIKey of [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is QZTPZQSFJFIFOC-AAJFEFCHSA-N. The full InChI is InChI=1S/C25H30BrFN6O6/c1-13-9-31(10-14(2)39-13)24(34)17-5-15(26)6-20(33(36)37)22(17)30-19-11-32(12-21(19)38-4)25(35)18-7-16(28-3)8-29-23(18)27/h5-8,13-14,19,21,28,30H,9-12H2,1-4H3/t13-,14+,19-,21-/m0/s1.
What are the key properties of [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 609.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[(3S,4S)-1-[2-fluoro-5-(methylamino)pyridine-3-carbonyl]-4-methoxypyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 175680913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).