methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate

C25H29F3N4O3 — CID 129035042

IUPACmethyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3C(C)C)C1
InChIInChI=1S/C25H29F3N4O3/c1-15(2)22-21-19(14-31(22)11-16-4-6-20(7-5-16)25(26,27)28)8-18(10-29-21)23(33)30-9-17-12-32(13-17)24(34)35-3/h4-8,10,15,17,22H,9,11-14H2,1-3H3,(H,30,33)
InChIKeyPCHXWZOKVIIYNO-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate

methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 129035042) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
PubChem CID129035042
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Namemethyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3C(C)C)C1
InChIInChI=1S/C25H29F3N4O3/c1-15(2)22-21-19(14-31(22)11-16-4-6-20(7-5-16)25(26,27)28)8-18(10-29-21)23(33)30-9-17-12-32(13-17)24(34)35-3/h4-8,10,15,17,22H,9,11-14H2,1-3H3,(H,30,33)
InChIKeyPCHXWZOKVIIYNO-UHFFFAOYSA-N
XLogP4.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[[(7S)-6-[[4-(fluoromethyl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 144897859
methyl 3-[[(6-benzyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
CID 123710183
(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282380
tert-butyl 3-[2-[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate
CID 123922216
(7S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282345
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 123781013
(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282377
(7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034083
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123801217
(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118894323
N-[(3-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129035027
(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (CID 129035042) is methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is COC(=O)N1CC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3C(C)C)C1.
What is the InChIKey of methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is PCHXWZOKVIIYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-15(2)22-21-19(14-31(22)11-16-4-6-20(7-5-16)25(26,27)28)8-18(10-29-21)23(33)30-9-17-12-32(13-17)24(34)35-3/h4-8,10,15,17,22H,9,11-14H2,1-3H3,(H,30,33).
What are the key properties of methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?
methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 129035042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).