(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H34F3N3O3 — CID 121311012

IUPAC(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(C)cc3)cc2CN1C[C@@H]1CC[C@@H](C(F)(F)F)OC1
InChIInChI=1S/C27H34F3N3O3/c1-4-23-25-21(14-33(23)13-18-7-10-24(36-15-18)27(28,29)30)11-20(12-31-25)26(34)32-22(16-35-3)19-8-5-17(2)6-9-19/h5-6,8-9,11-12,18,22-24H,4,7,10,13-16H2,1-3H3,(H,32,34)/t18-,22-,23-,24-/m0/s1
InChIKeySPBSMPCWLKBYAU-IMNFJDCFSA-N
MW505.58 g/mol
LogP5.13
Rot. Bonds8

About (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121311012) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121311012
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(C)cc3)cc2CN1C[C@@H]1CC[C@@H](C(F)(F)F)OC1
InChIInChI=1S/C27H34F3N3O3/c1-4-23-25-21(14-33(23)13-18-7-10-24(36-15-18)27(28,29)30)11-20(12-31-25)26(34)32-22(16-35-3)19-8-5-17(2)6-9-19/h5-6,8-9,11-12,18,22-24H,4,7,10,13-16H2,1-3H3,(H,32,34)/t18-,22-,23-,24-/m0/s1
InChIKeySPBSMPCWLKBYAU-IMNFJDCFSA-N
XLogP5.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121311012) is (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(C)cc3)cc2CN1C[C@@H]1CC[C@@H](C(F)(F)F)OC1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is SPBSMPCWLKBYAU-IMNFJDCFSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-4-23-25-21(14-33(23)13-18-7-10-24(36-15-18)27(28,29)30)11-20(12-31-25)26(34)32-22(16-35-3)19-8-5-17(2)6-9-19/h5-6,8-9,11-12,18,22-24H,4,7,10,13-16H2,1-3H3,(H,32,34)/t18-,22-,23-,24-/m0/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-2-methoxy-1-(4-methylphenyl)ethyl]-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121311012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).