4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile

C32H36F3N9O2 — CID 146178196

IUPAC4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile
SMILESCCC1CN(C(O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21
InChIInChI=1S/C32H36F3N9O2/c1-3-20-17-44(18-21-11-24(16-39-29(20)21)46-28-5-6-37-30-25(28)12-22(14-36)40-30)31(45)41-23-13-26(32(33,34)35)27(38-15-23)19-43-9-7-42(4-2)8-10-43/h5-6,11-13,15-16,20,31,41,45H,3-4,7-10,17-19H2,1-2H3,(H,37,40)
InChIKeyQIVBYXXHFXKQME-UHFFFAOYSA-N
MW635.70 g/mol
LogP4.87
Rot. Bonds9

About 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile

4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile (PubChem CID 146178196) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile
PubChem CID146178196
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC Name4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile
SMILESCCC1CN(C(O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21
InChIInChI=1S/C32H36F3N9O2/c1-3-20-17-44(18-21-11-24(16-39-29(20)21)46-28-5-6-37-30-25(28)12-22(14-36)40-30)31(45)41-23-13-26(32(33,34)35)27(38-15-23)19-43-9-7-42(4-2)8-10-43/h5-6,11-13,15-16,20,31,41,45H,3-4,7-10,17-19H2,1-2H3,(H,37,40)
InChIKeyQIVBYXXHFXKQME-UHFFFAOYSA-N
XLogP4.87
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?
The IUPAC name of 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile (CID 146178196) is 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile is CCC1CN(C(O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21.
What is the InChIKey of 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?
The InChIKey is QIVBYXXHFXKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2/c1-3-20-17-44(18-21-11-24(16-39-29(20)21)46-28-5-6-37-30-25(28)12-22(14-36)40-30)31(45)41-23-13-26(32(33,34)35)27(38-15-23)19-43-9-7-42(4-2)8-10-43/h5-6,11-13,15-16,20,31,41,45H,3-4,7-10,17-19H2,1-2H3,(H,37,40).
What are the key properties of 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?
4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile has a molecular weight of 635.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-ethyl-6-[[[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]amino]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile is sourced from PubChem (CID 146178196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).