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

C35H42F3N7O3 — CID 146178100

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

(8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178100) has the molecular formula C35H42F3N7O3 and a molecular weight of 665.76 g/mol. Its IUPAC name is (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 146178100
• Molecular Formula: C35H42F3N7O3
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.33
• IUPAC Name: (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• SMILES: CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CCOC)cc34)cnc21
• InChI: InChI=1S/C35H42F3N7O3/c1-4-23-21-45(34(46)42-26-7-6-24(30(18-26)35(36,37)38)20-44-13-11-43(5-2)12-14-44)22-25-16-28(19-40-32(23)25)48-31-8-10-39-33-29(31)17-27(41-33)9-15-47-3/h6-8,10,16-19,23H,4-5,9,11-15,20-22H2,1-3H3,(H,39,41)(H,42,46)/t23-/m0/s1
• InChIKey: YMPWFAKGBIYISB-QHCPKHFHSA-N
• XLogP: 6.64
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The IUPAC name of (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178100) is (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

What is the SMILES notation for (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The canonical SMILES for (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-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(Oc3ccnc4[nH]c(CCOC)cc34)cnc21.

What is the InChIKey of (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The InChIKey is YMPWFAKGBIYISB-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H42F3N7O3/c1-4-23-21-45(34(46)42-26-7-6-24(30(18-26)35(36,37)38)20-44-13-11-43(5-2)12-14-44)22-25-16-28(19-40-32(23)25)48-31-8-10-39-33-29(31)17-27(41-33)9-15-47-3/h6-8,10,16-19,23H,4-5,9,11-15,20-22H2,1-3H3,(H,39,41)(H,42,46)/t23-/m0/s1.

What are the key properties of (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

(8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 665.76 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).