methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

C25H28F3N5O4 — CID 145084048

IUPACmethyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)C[C@@H](C)C(C)CC(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C25H28F3N5O4/c1-14(15(2)12-25(26,27)28)10-20(34)18-4-5-19-22(30-18)33(17-7-9-32(19)13-17)24(36)31-21-11-16(6-8-29-21)23(35)37-3/h4-6,8,11,14-15,17H,7,9-10,12-13H2,1-3H3,(H,29,31,36)/t14-,15?,17+/m1/s1
InChIKeyHOAYZEMRHVLYIL-BZEOVNSFSA-N
MW519.52 g/mol
LogP4.69
Rot. Bonds7

About methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 145084048) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
PubChem CID145084048
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Namemethyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)C[C@@H](C)C(C)CC(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C25H28F3N5O4/c1-14(15(2)12-25(26,27)28)10-20(34)18-4-5-19-22(30-18)33(17-7-9-32(19)13-17)24(36)31-21-11-16(6-8-29-21)23(35)37-3/h4-6,8,11,14-15,17H,7,9-10,12-13H2,1-3H3,(H,29,31,36)/t14-,15?,17+/m1/s1
InChIKeyHOAYZEMRHVLYIL-BZEOVNSFSA-N
XLogP4.69
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 22553519
(3R,4R)-5-(pyridin-2-ylcarbamoyl)-7-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepin-3-yl benzoate
CID 117698332
[(9S,10R)-8-(pyridin-2-ylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl] benzoate
CID 117698334
[8-(Pyridin-2-ylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl] benzoate
CID 117698336
7-[5-(2-fluoropropan-2-yl)-3-pyridinyl]-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125228
methyl 3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]benzoate
CID 118969395
8-N-(5-propan-2-yl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352202
methyl 2-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
CID 121352204
(9S)-8-N-(5-methylpyridin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352207
(9S)-8-N-(5-methyl-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352212
3-methyl-8-N-pyridin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352280
3-methyl-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (CID 145084048) is methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)C[C@@H](C)C(C)CC(F)(F)F)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The InChIKey is HOAYZEMRHVLYIL-BZEOVNSFSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-14(15(2)12-25(26,27)28)10-20(34)18-4-5-19-22(30-18)33(17-7-9-32(19)13-17)24(36)31-21-11-16(6-8-29-21)23(35)37-3/h4-6,8,11,14-15,17H,7,9-10,12-13H2,1-3H3,(H,29,31,36)/t14-,15?,17+/m1/s1.
What are the key properties of methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 519.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(9S)-5-[(3R)-6,6,6-trifluoro-3,4-dimethylhexanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 145084048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).