(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C33H43BrF2N8O7 — CID 171773906

IUPAC(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)NC2CCN(CCOC)CC2(F)F)c1
InChIInChI=1S/C33H43BrF2N8O7/c1-19-15-42(16-20(2)51-19)32(47)25-10-22(34)11-26(44(48)49)29(25)39-24-12-27(43(17-24)31(46)21-9-23(37-3)14-38-13-21)30(45)40-28-5-6-41(7-8-50-4)18-33(28,35)36/h9-11,13-14,19-20,24,27-28,37,39H,5-8,12,15-18H2,1-4H3,(H,40,45)/t19-,20+,24-,27+,28?/m1/s1
InChIKeyJRYULPFNICMIQC-GSXSLEIKSA-N
MW781.66 g/mol
LogP3.21
Rot. Bonds11

About (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 171773906) has the molecular formula C33H43BrF2N8O7 and a molecular weight of 781.66 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID171773906
Molecular FormulaC33H43BrF2N8O7
Molecular Weight781.66 g/mol
Exact Mass780.24
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)NC2CCN(CCOC)CC2(F)F)c1
InChIInChI=1S/C33H43BrF2N8O7/c1-19-15-42(16-20(2)51-19)32(47)25-10-22(34)11-26(44(48)49)29(25)39-24-12-27(43(17-24)31(46)21-9-23(37-3)14-38-13-21)30(45)40-28-5-6-41(7-8-50-4)18-33(28,35)36/h9-11,13-14,19-20,24,27-28,37,39H,5-8,12,15-18H2,1-4H3,(H,40,45)/t19-,20+,24-,27+,28?/m1/s1
InChIKeyJRYULPFNICMIQC-GSXSLEIKSA-N
XLogP3.21
TPSA171.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.66
LogP ≤ 53.21
H-Bond Donors ≤ 53
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 (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide 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 (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 171773906) is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)NC2CCN(CCOC)CC2(F)F)c1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JRYULPFNICMIQC-GSXSLEIKSA-N. The full InChI is InChI=1S/C33H43BrF2N8O7/c1-19-15-42(16-20(2)51-19)32(47)25-10-22(34)11-26(44(48)49)29(25)39-24-12-27(43(17-24)31(46)21-9-23(37-3)14-38-13-21)30(45)40-28-5-6-41(7-8-50-4)18-33(28,35)36/h9-11,13-14,19-20,24,27-28,37,39H,5-8,12,15-18H2,1-4H3,(H,40,45)/t19-,20+,24-,27+,28?/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 781.66 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171773906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).