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

C32H33F3N8O2 — CID 146178077

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

(8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178077) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 146178077
• Molecular Formula: C32H33F3N8O2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.27
• IUPAC Name: (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• SMILES: CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21
• InChI: InChI=1S/C32H33F3N8O2/c1-3-20-18-43(19-22-12-25(16-38-29(20)22)45-28-6-7-37-30-26(28)13-24(15-36)39-30)31(44)40-23-5-4-21(27(14-23)32(33,34)35)17-42-10-8-41(2)9-11-42/h4-7,12-14,16,20H,3,8-11,17-19H2,1-2H3,(H,37,39)(H,40,44)/t20-/m0/s1
• InChIKey: CCRDYLGJAQOART-FQEVSTJZSA-N
• XLogP: 5.93
• TPSA: 113.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178077) is (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

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

The canonical SMILES for (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21.

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

The InChIKey is CCRDYLGJAQOART-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-3-20-18-43(19-22-12-25(16-38-29(20)22)45-28-6-7-37-30-26(28)13-24(15-36)39-30)31(44)40-23-5-4-21(27(14-23)32(33,34)35)17-42-10-8-41(2)9-11-42/h4-7,12-14,16,20H,3,8-11,17-19H2,1-2H3,(H,37,39)(H,40,44)/t20-/m0/s1.

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

(8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).