2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid

C30H38F3N3O4 — CID 121311016

IUPAC2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid
SMILESCc1ccc([C@H](COCC(=O)O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H38F3N3O4/c1-18(2)28-27-23(15-36(28)14-20-6-10-24(11-7-20)30(31,32)33)12-22(13-34-27)29(39)35-25(16-40-17-26(37)38)21-8-4-19(3)5-9-21/h4-5,8-9,12-13,18,20,24-25,28H,6-7,10-11,14-17H2,1-3H3,(H,35,39)(H,37,38)/t20?,24?,25-,28-/m0/s1
InChIKeyQZSBDNVPRHETKV-TVAAEBMASA-N
MW561.65 g/mol
LogP5.84
Rot. Bonds10

About 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid

2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid (PubChem CID 121311016) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid
PubChem CID121311016
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid
SMILESCc1ccc([C@H](COCC(=O)O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H38F3N3O4/c1-18(2)28-27-23(15-36(28)14-20-6-10-24(11-7-20)30(31,32)33)12-22(13-34-27)29(39)35-25(16-40-17-26(37)38)21-8-4-19(3)5-9-21/h4-5,8-9,12-13,18,20,24-25,28H,6-7,10-11,14-17H2,1-3H3,(H,35,39)(H,37,38)/t20?,24?,25-,28-/m0/s1
InChIKeyQZSBDNVPRHETKV-TVAAEBMASA-N
XLogP5.84
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid (CID 121311016) is 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid is Cc1ccc([C@H](COCC(=O)O)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid?
The InChIKey is QZSBDNVPRHETKV-TVAAEBMASA-N. The full InChI is InChI=1S/C30H38F3N3O4/c1-18(2)28-27-23(15-36(28)14-20-6-10-24(11-7-20)30(31,32)33)12-22(13-34-27)29(39)35-25(16-40-17-26(37)38)21-8-4-19(3)5-9-21/h4-5,8-9,12-13,18,20,24-25,28H,6-7,10-11,14-17H2,1-3H3,(H,35,39)(H,37,38)/t20?,24?,25-,28-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid?
2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid has a molecular weight of 561.65 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 121311016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).