[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

C23H22F3N5O4 — CID 154648586

IUPAC[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
SMILESCNc1cc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H22F3N5O4/c1-27-16-7-17(30-21-18(16)14(8-28-21)23(24,25)26)29-15-3-2-13(19-20(15)34-5-4-33-19)22(32)31-9-12-6-11(31)10-35-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H3,27,28,29,30)/t11-,12-/m0/s1
InChIKeyGKSQCBBBIAEHTG-RYUDHWBXSA-N
MW489.45 g/mol
LogP3.75
Rot. Bonds4

About [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

[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 (PubChem CID 154648586) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154648586
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name[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
SMILESCNc1cc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H22F3N5O4/c1-27-16-7-17(30-21-18(16)14(8-28-21)23(24,25)26)29-15-3-2-13(19-20(15)34-5-4-33-19)22(32)31-9-12-6-11(31)10-35-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H3,27,28,29,30)/t11-,12-/m0/s1
InChIKeyGKSQCBBBIAEHTG-RYUDHWBXSA-N
XLogP3.75
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNc1cc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of [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?
The InChIKey is GKSQCBBBIAEHTG-RYUDHWBXSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-27-16-7-17(30-21-18(16)14(8-28-21)23(24,25)26)29-15-3-2-13(19-20(15)34-5-4-33-19)22(32)31-9-12-6-11(31)10-35-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H3,27,28,29,30)/t11-,12-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 489.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154648586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).