[4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C24H27BrF2N6O5 — CID 175680687

IUPAC[4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C24H27BrF2N6O5/c1-13-9-31(10-14(2)38-13)23(35)18-5-16(25)6-19(33(36)37)21(18)30-20-11-32(12-24(20,26)27)22(34)15-4-17(28-3)8-29-7-15/h4-8,13-14,20,28,30H,9-12H2,1-3H3/t13-,14+,20?
InChIKeyIFRSLYBJUWQWKZ-RAKKMVLPSA-N
MW597.42 g/mol
LogP3.62
Rot. Bonds6

About [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680687) has the molecular formula C24H27BrF2N6O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680687
Molecular FormulaC24H27BrF2N6O5
Molecular Weight597.42 g/mol
Exact Mass596.12
IUPAC Name[4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C24H27BrF2N6O5/c1-13-9-31(10-14(2)38-13)23(35)18-5-16(25)6-19(33(36)37)21(18)30-20-11-32(12-24(20,26)27)22(34)15-4-17(28-3)8-29-7-15/h4-8,13-14,20,28,30H,9-12H2,1-3H3/t13-,14+,20?
InChIKeyIFRSLYBJUWQWKZ-RAKKMVLPSA-N
XLogP3.62
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680687) is [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1.
What is the InChIKey of [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is IFRSLYBJUWQWKZ-RAKKMVLPSA-N. The full InChI is InChI=1S/C24H27BrF2N6O5/c1-13-9-31(10-14(2)38-13)23(35)18-5-16(25)6-19(33(36)37)21(18)30-20-11-32(12-24(20,26)27)22(34)15-4-17(28-3)8-29-7-15/h4-8,13-14,20,28,30H,9-12H2,1-3H3/t13-,14+,20?.
What are the key properties of [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 597.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).