2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C32H35F3N6O3 — CID 158064527

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc6[nH]ccc56)cnc4C(CO)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H35F3N6O3/c1-2-39-9-11-40(12-10-39)17-22-4-3-21(13-27(22)32(33,34)35)14-29(43)41-18-23-15-25(16-38-30(23)24(19-41)20-42)44-28-6-8-37-31-26(28)5-7-36-31/h3-8,13,15-16,24,42H,2,9-12,14,17-20H2,1H3,(H,36,37)
InChIKeyFLBFDAPRINOUBW-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.57
Rot. Bonds8

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 158064527) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID158064527
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc6[nH]ccc56)cnc4C(CO)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H35F3N6O3/c1-2-39-9-11-40(12-10-39)17-22-4-3-21(13-27(22)32(33,34)35)14-29(43)41-18-23-15-25(16-38-30(23)24(19-41)20-42)44-28-6-8-37-31-26(28)5-7-36-31/h3-8,13,15-16,24,42H,2,9-12,14,17-20H2,1H3,(H,36,37)
InChIKeyFLBFDAPRINOUBW-UHFFFAOYSA-N
XLogP4.57
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 158064527) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc6[nH]ccc56)cnc4C(CO)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is FLBFDAPRINOUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-2-39-9-11-40(12-10-39)17-22-4-3-21(13-27(22)32(33,34)35)14-29(43)41-18-23-15-25(16-38-30(23)24(19-41)20-42)44-28-6-8-37-31-26(28)5-7-36-31/h3-8,13,15-16,24,42H,2,9-12,14,17-20H2,1H3,(H,36,37).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 608.67 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[8-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 158064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).