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

C23H25BrF2N6O6 — CID 175680886

IUPAC[(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCOC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C23H25BrF2N6O6/c1-27-15-5-13(8-28-9-15)21(33)31-10-17(19(11-31)37-2)29-20-16(6-14(24)7-18(20)32(35)36)22(34)30-3-4-38-23(25,26)12-30/h5-9,17,19,27,29H,3-4,10-12H2,1-2H3/t17-,19-/m0/s1
InChIKeyWWHYDEVNMIUHBX-HKUYNNGSSA-N
MW599.39 g/mol
LogP2.81
Rot. Bonds7

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

[(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680886) has the molecular formula C23H25BrF2N6O6 and a molecular weight of 599.39 g/mol. Its IUPAC name is [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680886
Molecular FormulaC23H25BrF2N6O6
Molecular Weight599.39 g/mol
Exact Mass598.10
IUPAC Name[(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCOC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C23H25BrF2N6O6/c1-27-15-5-13(8-28-9-15)21(33)31-10-17(19(11-31)37-2)29-20-16(6-14(24)7-18(20)32(35)36)22(34)30-3-4-38-23(25,26)12-30/h5-9,17,19,27,29H,3-4,10-12H2,1-2H3/t17-,19-/m0/s1
InChIKeyWWHYDEVNMIUHBX-HKUYNNGSSA-N
XLogP2.81
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680886) is [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCOC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1.
What is the InChIKey of [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is WWHYDEVNMIUHBX-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H25BrF2N6O6/c1-27-15-5-13(8-28-9-15)21(33)31-10-17(19(11-31)37-2)29-20-16(6-14(24)7-18(20)32(35)36)22(34)30-3-4-38-23(25,26)12-30/h5-9,17,19,27,29H,3-4,10-12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 599.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[4-bromo-2-(2,2-difluoromorpholine-4-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).