[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

C23H23F3N4O5 — CID 154648627

IUPAC[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESCCOc1cc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H23F3N4O5/c1-2-33-16-11-17(29-21-18(16)14(12-27-21)23(24,25)26)28-15-4-3-13(19-20(15)35-10-9-34-19)22(31)30-5-7-32-8-6-30/h3-4,11-12H,2,5-10H2,1H3,(H2,27,28,29)
InChIKeyCVRRWLPJPVALPO-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.97
Rot. Bonds5

About [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 154648627) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
PubChem CID154648627
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESCCOc1cc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H23F3N4O5/c1-2-33-16-11-17(29-21-18(16)14(12-27-21)23(24,25)26)28-15-4-3-13(19-20(15)35-10-9-34-19)22(31)30-5-7-32-8-6-30/h3-4,11-12H,2,5-10H2,1H3,(H2,27,28,29)
InChIKeyCVRRWLPJPVALPO-UHFFFAOYSA-N
XLogP3.97
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154698309
[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648554
[5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648948
[5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 154648936
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
[4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone
CID 154648651
4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 154648530
[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 163600398
4-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 166992668
[5-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 154648586
[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 164806064
[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 142436032

Frequently Asked Questions

What is the IUPAC name of [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 154648627) is [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is CCOc1cc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is CVRRWLPJPVALPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-2-33-16-11-17(29-21-18(16)14(12-27-21)23(24,25)26)28-15-4-3-13(19-20(15)35-10-9-34-19)22(31)30-5-7-32-8-6-30/h3-4,11-12H,2,5-10H2,1H3,(H2,27,28,29).
What are the key properties of [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 492.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 154648627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).