2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C42H47F3N6O5 — CID 66588119

IUPAC2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3cccc(C(=O)C(C)(N)CCN4CCOCC4)c3)c(-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C[C@H](C)O1
InChIInChI=1S/C42H47F3N6O5/c1-27-25-51(26-28(2)56-27)34-10-11-36(49-40(54)31-8-5-7-30(21-31)38(52)41(3,46)13-15-50-16-18-55-19-17-50)35(23-34)37-22-32(12-14-47-37)39(53)48-24-29-6-4-9-33(20-29)42(43,44)45/h4-12,14,20-23,27-28H,13,15-19,24-26,46H2,1-3H3,(H,48,53)(H,49,54)/t27-,28+,41?
InChIKeyWOQKVXLKMPOZBX-VRJSDIGLSA-N
MW772.87 g/mol
LogP6.19
Rot. Bonds12

About 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66588119) has the molecular formula C42H47F3N6O5 and a molecular weight of 772.87 g/mol. Its IUPAC name is 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66588119
Molecular FormulaC42H47F3N6O5
Molecular Weight772.87 g/mol
Exact Mass772.36
IUPAC Name2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3cccc(C(=O)C(C)(N)CCN4CCOCC4)c3)c(-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C[C@H](C)O1
InChIInChI=1S/C42H47F3N6O5/c1-27-25-51(26-28(2)56-27)34-10-11-36(49-40(54)31-8-5-7-30(21-31)38(52)41(3,46)13-15-50-16-18-55-19-17-50)35(23-34)37-22-32(12-14-47-37)39(53)48-24-29-6-4-9-33(20-29)42(43,44)45/h4-12,14,20-23,27-28H,13,15-19,24-26,46H2,1-3H3,(H,48,53)(H,49,54)/t27-,28+,41?
InChIKeyWOQKVXLKMPOZBX-VRJSDIGLSA-N
XLogP6.19
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-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 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66588119) is 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)c3cccc(C(=O)C(C)(N)CCN4CCOCC4)c3)c(-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C[C@H](C)O1.
What is the InChIKey of 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is WOQKVXLKMPOZBX-VRJSDIGLSA-N. The full InChI is InChI=1S/C42H47F3N6O5/c1-27-25-51(26-28(2)56-27)34-10-11-36(49-40(54)31-8-5-7-30(21-31)38(52)41(3,46)13-15-50-16-18-55-19-17-50)35(23-34)37-22-32(12-14-47-37)39(53)48-24-29-6-4-9-33(20-29)42(43,44)45/h4-12,14,20-23,27-28H,13,15-19,24-26,46H2,1-3H3,(H,48,53)(H,49,54)/t27-,28+,41?.
What are the key properties of 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 772.87 g/mol, XLogP of 6.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66588119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).