(8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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

C36H38F3N9O3 — CID 146178076

IUPAC(8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N5CC(C#N)C5)cc34)cnc21
InChIInChI=1S/C36H38F3N9O3/c1-3-23-20-48(35(50)43-26-5-4-24(29(13-26)36(37,38)39)19-46-10-8-45(2)9-11-46)21-25-12-27(16-42-32(23)25)51-31-6-7-41-33-28(31)14-30(44-33)34(49)47-17-22(15-40)18-47/h4-7,12-14,16,22-23H,3,8-11,17-21H2,1-2H3,(H,41,44)(H,43,50)/t23-/m0/s1
InChIKeyDZOLLSQPHJSWBB-QHCPKHFHSA-N
MW701.75 g/mol
LogP5.65
Rot. Bonds7

About (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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-(3-cyanoazetidine-1-carbonyl)-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 146178076) has the molecular formula C36H38F3N9O3 and a molecular weight of 701.75 g/mol. Its IUPAC name is (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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-(3-cyanoazetidine-1-carbonyl)-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 CID146178076
Molecular FormulaC36H38F3N9O3
Molecular Weight701.75 g/mol
Exact Mass701.30
IUPAC Name(8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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
SMILESCC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N5CC(C#N)C5)cc34)cnc21
InChIInChI=1S/C36H38F3N9O3/c1-3-23-20-48(35(50)43-26-5-4-24(29(13-26)36(37,38)39)19-46-10-8-45(2)9-11-46)21-25-12-27(16-42-32(23)25)51-31-6-7-41-33-28(31)14-30(44-33)34(49)47-17-22(15-40)18-47/h4-7,12-14,16,22-23H,3,8-11,17-21H2,1-2H3,(H,41,44)(H,43,50)/t23-/m0/s1
InChIKeyDZOLLSQPHJSWBB-QHCPKHFHSA-N
XLogP5.65
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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-(3-cyanoazetidine-1-carbonyl)-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 146178076) is (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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-(3-cyanoazetidine-1-carbonyl)-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-(3-cyanoazetidine-1-carbonyl)-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(=O)N5CC(C#N)C5)cc34)cnc21.
What is the InChIKey of (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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 DZOLLSQPHJSWBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H38F3N9O3/c1-3-23-20-48(35(50)43-26-5-4-24(29(13-26)36(37,38)39)19-46-10-8-45(2)9-11-46)21-25-12-27(16-42-32(23)25)51-31-6-7-41-33-28(31)14-30(44-33)34(49)47-17-22(15-40)18-47/h4-7,12-14,16,22-23H,3,8-11,17-21H2,1-2H3,(H,41,44)(H,43,50)/t23-/m0/s1.
What are the key properties of (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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-(3-cyanoazetidine-1-carbonyl)-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 701.75 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[[2-(3-cyanoazetidine-1-carbonyl)-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 146178076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).