methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate

C29H29F4N3O3 — CID 118282407

IUPACmethyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C
InChIInChI=1S/C29H29F4N3O3/c1-17(2)26-25-21(16-36(26)15-19-4-8-22(9-5-19)29(31,32)33)13-20(14-34-25)27(37)35-24(28(38)39-3)12-18-6-10-23(30)11-7-18/h4-11,13-14,17,24,26H,12,15-16H2,1-3H3,(H,35,37)/t24?,26-/m0/s1
InChIKeyPFJUAWIVYXYUHN-JKGBFCRXSA-N
MW543.56 g/mol
LogP5.47
Rot. Bonds8

About methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate

methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate (PubChem CID 118282407) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate
PubChem CID118282407
Molecular FormulaC29H29F4N3O3
Molecular Weight543.56 g/mol
Exact Mass543.21
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C
InChIInChI=1S/C29H29F4N3O3/c1-17(2)26-25-21(16-36(26)15-19-4-8-22(9-5-19)29(31,32)33)13-20(14-34-25)27(37)35-24(28(38)39-3)12-18-6-10-23(30)11-7-18/h4-11,13-14,17,24,26H,12,15-16H2,1-3H3,(H,35,37)/t24?,26-/m0/s1
InChIKeyPFJUAWIVYXYUHN-JKGBFCRXSA-N
XLogP5.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate (CID 118282407) is methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate is COC(=O)C(Cc1ccc(F)cc1)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
The InChIKey is PFJUAWIVYXYUHN-JKGBFCRXSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-17(2)26-25-21(16-36(26)15-19-4-8-22(9-5-19)29(31,32)33)13-20(14-34-25)27(37)35-24(28(38)39-3)12-18-6-10-23(30)11-7-18/h4-11,13-14,17,24,26H,12,15-16H2,1-3H3,(H,35,37)/t24?,26-/m0/s1.
What are the key properties of methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 543.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 118282407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).