(8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C36H39F4N9O2 — CID 146178584

IUPAC(8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(-c5cnn(C)c5)cc34)cnc21
InChIInChI=1S/C36H39F4N9O2/c1-4-22-20-49(35(50)44-26-7-6-23(29(13-26)36(38,39)40)19-48-10-8-47(5-2)9-11-48)21-24-12-27(16-41-32(22)24)51-33-28-14-31(25-15-43-46(3)18-25)45-34(28)42-17-30(33)37/h6-7,12-18,22H,4-5,8-11,19-21H2,1-3H3,(H,42,45)(H,44,50)/t22-/m1/s1
InChIKeyUOQMIFJEWFCVNI-JOCHJYFZSA-N
MW705.76 g/mol
LogP6.99
Rot. Bonds8

About (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

(8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178584) has the molecular formula C36H39F4N9O2 and a molecular weight of 705.76 g/mol. Its IUPAC name is (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name(8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146178584
Molecular FormulaC36H39F4N9O2
Molecular Weight705.76 g/mol
Exact Mass705.32
IUPAC Name(8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(-c5cnn(C)c5)cc34)cnc21
InChIInChI=1S/C36H39F4N9O2/c1-4-22-20-49(35(50)44-26-7-6-23(29(13-26)36(38,39)40)19-48-10-8-47(5-2)9-11-48)21-24-12-27(16-41-32(22)24)51-33-28-14-31(25-15-43-46(3)18-25)45-34(28)42-17-30(33)37/h6-7,12-18,22H,4-5,8-11,19-21H2,1-3H3,(H,42,45)(H,44,50)/t22-/m1/s1
InChIKeyUOQMIFJEWFCVNI-JOCHJYFZSA-N
XLogP6.99
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178584) is (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CC[C@@H]1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(-c5cnn(C)c5)cc34)cnc21.
What is the InChIKey of (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is UOQMIFJEWFCVNI-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H39F4N9O2/c1-4-22-20-49(35(50)44-26-7-6-23(29(13-26)36(38,39)40)19-48-10-8-47(5-2)9-11-48)21-24-12-27(16-41-32(22)24)51-33-28-14-31(25-15-43-46(3)18-25)45-34(28)42-17-30(33)37/h6-7,12-18,22H,4-5,8-11,19-21H2,1-3H3,(H,42,45)(H,44,50)/t22-/m1/s1.
What are the key properties of (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
(8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 705.76 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).