6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one

C20H20F3N5O2 — CID 146289649

IUPAC6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one
SMILESCCNc1cc(Nc2cc3c(cc2OC)CN(C)C3=O)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C20H20F3N5O2/c1-4-24-14-7-16(27-18-17(14)12(8-25-18)20(21,22)23)26-13-6-11-10(5-15(13)30-3)9-28(2)19(11)29/h5-8H,4,9H2,1-3H3,(H3,24,25,26,27)
InChIKeyMMLBNTHZNQRZEY-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.35
Rot. Bonds5

About 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one

6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 146289649) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID146289649
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one
SMILESCCNc1cc(Nc2cc3c(cc2OC)CN(C)C3=O)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C20H20F3N5O2/c1-4-24-14-7-16(27-18-17(14)12(8-25-18)20(21,22)23)26-13-6-11-10(5-15(13)30-3)9-28(2)19(11)29/h5-8H,4,9H2,1-3H3,(H3,24,25,26,27)
InChIKeyMMLBNTHZNQRZEY-UHFFFAOYSA-N
XLogP4.35
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one with MolForge

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Related Compounds

1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 146289653
[4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide
CID 151606067
6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154997487
[5-methoxy-6-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 146290539
6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 146290551
4-cyclopropyl-2-[(6-methoxy-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 146393796
[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-(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
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one
CID 71577905
4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648688
6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 163482030
2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 150100537

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one (CID 146289649) is 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one is CCNc1cc(Nc2cc3c(cc2OC)CN(C)C3=O)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is MMLBNTHZNQRZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-4-24-14-7-16(27-18-17(14)12(8-25-18)20(21,22)23)26-13-6-11-10(5-15(13)30-3)9-28(2)19(11)29/h5-8H,4,9H2,1-3H3,(H3,24,25,26,27).
What are the key properties of 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one?
6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 419.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 146289649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).