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

C32H35F4N7O3 — CID 146178287

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

(8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178287) has the molecular formula C32H35F4N7O3 and a molecular weight of 641.67 g/mol. Its IUPAC name is (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 146178287
• Molecular Formula: C32H35F4N7O3
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.27
• IUPAC Name: (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)N3Cc4cc(Oc5c(F)cnc6[nH]c(CO)cc56)cnc4[C@@H](C)C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H35F4N7O3/c1-3-41-6-8-42(9-7-41)16-20-4-5-22(12-26(20)32(34,35)36)40-31(45)43-15-19(2)28-21(17-43)10-24(13-37-28)46-29-25-11-23(18-44)39-30(25)38-14-27(29)33/h4-5,10-14,19,44H,3,6-9,15-18H2,1-2H3,(H,38,39)(H,40,45)/t19-/m0/s1
• InChIKey: WXLZUXWHXQJWPB-IBGZPJMESA-N
• XLogP: 5.69
• TPSA: 109.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178287) is (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

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

The canonical SMILES for (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3Cc4cc(Oc5c(F)cnc6[nH]c(CO)cc56)cnc4[C@@H](C)C3)cc2C(F)(F)F)CC1.

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

The InChIKey is WXLZUXWHXQJWPB-IBGZPJMESA-N. The full InChI is InChI=1S/C32H35F4N7O3/c1-3-41-6-8-42(9-7-41)16-20-4-5-22(12-26(20)32(34,35)36)40-31(45)43-15-19(2)28-21(17-43)10-24(13-37-28)46-29-25-11-23(18-44)39-30(25)38-14-27(29)33/h4-5,10-14,19,44H,3,6-9,15-18H2,1-2H3,(H,38,39)(H,40,45)/t19-/m0/s1.

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

(8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 641.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).