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

C34H39F3N8O4 — CID 146178290

IUPAC(8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)NCCO)cc34)cnc21
InChIInChI=1S/C34H39F3N8O4/c1-3-21-19-45(33(48)41-24-5-4-22(27(15-24)34(35,36)37)18-44-11-9-43(2)10-12-44)20-23-14-25(17-40-30(21)23)49-29-6-7-38-31-26(29)16-28(42-31)32(47)39-8-13-46/h4-7,14-17,21,46H,3,8-13,18-20H2,1-2H3,(H,38,42)(H,39,47)(H,41,48)/t21-/m0/s1
InChIKeyKSOANIBAZRTYOI-NRFANRHFSA-N
MW680.73 g/mol
LogP4.78
Rot. Bonds9

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

(8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178290) has the molecular formula C34H39F3N8O4 and a molecular weight of 680.73 g/mol. Its IUPAC name is (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name(8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146178290
Molecular FormulaC34H39F3N8O4
Molecular Weight680.73 g/mol
Exact Mass680.30
IUPAC Name(8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)NCCO)cc34)cnc21
InChIInChI=1S/C34H39F3N8O4/c1-3-21-19-45(33(48)41-24-5-4-22(27(15-24)34(35,36)37)18-44-11-9-43(2)10-12-44)20-23-14-25(17-40-30(21)23)49-29-6-7-38-31-26(29)16-28(42-31)32(47)39-8-13-46/h4-7,14-17,21,46H,3,8-13,18-20H2,1-2H3,(H,38,42)(H,39,47)(H,41,48)/t21-/m0/s1
InChIKeyKSOANIBAZRTYOI-NRFANRHFSA-N
XLogP4.78
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.73
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178290) is (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-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)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-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(=O)NCCO)cc34)cnc21.
What is the InChIKey of (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is KSOANIBAZRTYOI-NRFANRHFSA-N. The full InChI is InChI=1S/C34H39F3N8O4/c1-3-21-19-45(33(48)41-24-5-4-22(27(15-24)34(35,36)37)18-44-11-9-43(2)10-12-44)20-23-14-25(17-40-30(21)23)49-29-6-7-38-31-26(29)16-28(42-31)32(47)39-8-13-46/h4-7,14-17,21,46H,3,8-13,18-20H2,1-2H3,(H,38,42)(H,39,47)(H,41,48)/t21-/m0/s1.
What are the key properties of (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
(8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 680.73 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).