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

C24H27BrF2N6O5 — CID 175680883

IUPAC[(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCC(F)(F)CC4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C24H27BrF2N6O5/c1-28-16-7-14(10-29-11-16)22(34)32-12-18(20(13-32)38-2)30-21-17(8-15(25)9-19(21)33(36)37)23(35)31-5-3-24(26,27)4-6-31/h7-11,18,20,28,30H,3-6,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyFXTQBZOKFADSQZ-ICSRJNTNSA-N
MW597.42 g/mol
LogP3.62
Rot. Bonds7

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

[(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680883) has the molecular formula C24H27BrF2N6O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680883
Molecular FormulaC24H27BrF2N6O5
Molecular Weight597.42 g/mol
Exact Mass596.12
IUPAC Name[(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCC(F)(F)CC4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C24H27BrF2N6O5/c1-28-16-7-14(10-29-11-16)22(34)32-12-18(20(13-32)38-2)30-21-17(8-15(25)9-19(21)33(36)37)23(35)31-5-3-24(26,27)4-6-31/h7-11,18,20,28,30H,3-6,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyFXTQBZOKFADSQZ-ICSRJNTNSA-N
XLogP3.62
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680883) is [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCC(F)(F)CC4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1.
What is the InChIKey of [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is FXTQBZOKFADSQZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H27BrF2N6O5/c1-28-16-7-14(10-29-11-16)22(34)32-12-18(20(13-32)38-2)30-21-17(8-15(25)9-19(21)33(36)37)23(35)31-5-3-24(26,27)4-6-31/h7-11,18,20,28,30H,3-6,12-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 597.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).