4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C21H20F6N4O4 — CID 89314245

IUPAC4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(N3CCOCC3)ccnc2CN1CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N4O2.C2HF3O2/c20-19(21,22)13-1-2-14(24-11-13)4-6-26-12-15-17(18(26)27)16(3-5-23-15)25-7-9-28-10-8-25;3-2(4,5)1(6)7/h1-3,5,11H,4,6-10,12H2;(H,6,7)
InChIKeyBFPTYNLDBBSVMB-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.16
Rot. Bonds4

About 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 89314245) has the molecular formula C21H20F6N4O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID89314245
Molecular FormulaC21H20F6N4O4
Molecular Weight506.40 g/mol
Exact Mass506.14
IUPAC Name4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(N3CCOCC3)ccnc2CN1CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N4O2.C2HF3O2/c20-19(21,22)13-1-2-14(24-11-13)4-6-26-12-15-17(18(26)27)16(3-5-23-15)25-7-9-28-10-8-25;3-2(4,5)1(6)7/h1-3,5,11H,4,6-10,12H2;(H,6,7)
InChIKeyBFPTYNLDBBSVMB-UHFFFAOYSA-N
XLogP3.16
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149151
4-morpholin-4-yl-6-[2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149556
6-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149108
2-amino-1-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 134461677
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one
CID 87300413
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 135306738
1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 135306740
2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
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N-(6-morpholin-4-yl-3-pyridinyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
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2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744917
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 161020051

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 89314245) is 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(N3CCOCC3)ccnc2CN1CCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is BFPTYNLDBBSVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2.C2HF3O2/c20-19(21,22)13-1-2-14(24-11-13)4-6-26-12-15-17(18(26)27)16(3-5-23-15)25-7-9-28-10-8-25;3-2(4,5)1(6)7/h1-3,5,11H,4,6-10,12H2;(H,6,7).
What are the key properties of 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 506.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89314245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).