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

C30H31BrF3N9O6 — CID 167506029

IUPAC(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]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)Nc2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C30H31BrF3N9O6/c1-15-11-41(12-16(2)49-15)29(46)21-5-18(31)6-22(43(47)48)26(21)39-20-7-23(27(44)40-25-8-24(30(32,33)34)37-14-38-25)42(13-20)28(45)17-4-19(35-3)10-36-9-17/h4-6,8-10,14-16,20,23,35,39H,7,11-13H2,1-3H3,(H,37,38,40,44)/t15-,16+,20-,23+/m1/s1
InChIKeyTXOMFYJKPIAXHP-WSBRVHRESA-N
MW750.53 g/mol
LogP4.19
Rot. Bonds8

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

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 167506029) has the molecular formula C30H31BrF3N9O6 and a molecular weight of 750.53 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID167506029
Molecular FormulaC30H31BrF3N9O6
Molecular Weight750.53 g/mol
Exact Mass749.15
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]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)Nc2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C30H31BrF3N9O6/c1-15-11-41(12-16(2)49-15)29(46)21-5-18(31)6-22(43(47)48)26(21)39-20-7-23(27(44)40-25-8-24(30(32,33)34)37-14-38-25)42(13-20)28(45)17-4-19(35-3)10-36-9-17/h4-6,8-10,14-16,20,23,35,39H,7,11-13H2,1-3H3,(H,37,38,40,44)/t15-,16+,20-,23+/m1/s1
InChIKeyTXOMFYJKPIAXHP-WSBRVHRESA-N
XLogP4.19
TPSA184.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.53
LogP ≤ 54.19
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]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 167506029) is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]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)Nc2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is TXOMFYJKPIAXHP-WSBRVHRESA-N. The full InChI is InChI=1S/C30H31BrF3N9O6/c1-15-11-41(12-16(2)49-15)29(46)21-5-18(31)6-22(43(47)48)26(21)39-20-7-23(27(44)40-25-8-24(30(32,33)34)37-14-38-25)42(13-20)28(45)17-4-19(35-3)10-36-9-17/h4-6,8-10,14-16,20,23,35,39H,7,11-13H2,1-3H3,(H,37,38,40,44)/t15-,16+,20-,23+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 750.53 g/mol, XLogP of 4.19, 8 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]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167506029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).