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

C20H24BrN9O4 — CID 176621643

IUPAC[(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C4=NNN(C)N4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C20H24BrN9O4/c1-22-13-4-11(7-23-8-13)20(31)29-9-15(17(10-29)34-3)24-18-14(19-25-27-28(2)26-19)5-12(21)6-16(18)30(32)33/h4-8,15,17,22,24,27H,9-10H2,1-3H3,(H,25,26)/t15-,17-/m0/s1
InChIKeyNGRAKLPVVWHZHU-RDJZCZTQSA-N
MW534.38 g/mol
LogP1.36
Rot. Bonds7

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

[(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 176621643) has the molecular formula C20H24BrN9O4 and a molecular weight of 534.38 g/mol. Its IUPAC name is [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID176621643
Molecular FormulaC20H24BrN9O4
Molecular Weight534.38 g/mol
Exact Mass533.11
IUPAC Name[(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C4=NNN(C)N4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
InChIInChI=1S/C20H24BrN9O4/c1-22-13-4-11(7-23-8-13)20(31)29-9-15(17(10-29)34-3)24-18-14(19-25-27-28(2)26-19)5-12(21)6-16(18)30(32)33/h4-8,15,17,22,24,27H,9-10H2,1-3H3,(H,25,26)/t15-,17-/m0/s1
InChIKeyNGRAKLPVVWHZHU-RDJZCZTQSA-N
XLogP1.36
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.38
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-(2-methyl-1,3-dihydrotetrazol-5-yl)-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-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 176621643) is [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2C[C@H](Nc3c(C4=NNN(C)N4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1.
What is the InChIKey of [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is NGRAKLPVVWHZHU-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H24BrN9O4/c1-22-13-4-11(7-23-8-13)20(31)29-9-15(17(10-29)34-3)24-18-14(19-25-27-28(2)26-19)5-12(21)6-16(18)30(32)33/h4-8,15,17,22,24,27H,9-10H2,1-3H3,(H,25,26)/t15-,17-/m0/s1.
What are the key properties of [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 534.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[4-bromo-2-(2-methyl-1,3-dihydrotetrazol-5-yl)-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 176621643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).