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

C40H46F4N8O3 — CID 146177950

IUPAC3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C(C)c2cc(Oc3c(F)cnc4[nH]c(C5=CCN(C(C)=O)CC5)cc34)cnc21
InChIInChI=1S/C40H46F4N8O3/c1-5-26-23-52(39(54)47-29-8-7-28(33(17-29)40(42,43)44)22-50-15-13-49(6-2)14-16-50)24(3)31-18-30(20-45-36(26)31)55-37-32-19-35(48-38(32)46-21-34(37)41)27-9-11-51(12-10-27)25(4)53/h7-9,17-21,24,26H,5-6,10-16,22-23H2,1-4H3,(H,46,48)(H,47,54)
InChIKeyOQBCPNZVZPMWFN-UHFFFAOYSA-N
MW762.85 g/mol
LogP7.78
Rot. Bonds8

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

3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146177950) has the molecular formula C40H46F4N8O3 and a molecular weight of 762.85 g/mol. Its IUPAC name is 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146177950
Molecular FormulaC40H46F4N8O3
Molecular Weight762.85 g/mol
Exact Mass762.36
IUPAC Name3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C(C)c2cc(Oc3c(F)cnc4[nH]c(C5=CCN(C(C)=O)CC5)cc34)cnc21
InChIInChI=1S/C40H46F4N8O3/c1-5-26-23-52(39(54)47-29-8-7-28(33(17-29)40(42,43)44)22-50-15-13-49(6-2)14-16-50)24(3)31-18-30(20-45-36(26)31)55-37-32-19-35(48-38(32)46-21-34(37)41)27-9-11-51(12-10-27)25(4)53/h7-9,17-21,24,26H,5-6,10-16,22-23H2,1-4H3,(H,46,48)(H,47,54)
InChIKeyOQBCPNZVZPMWFN-UHFFFAOYSA-N
XLogP7.78
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.85
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146177950) is 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CCC1CN(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C(C)c2cc(Oc3c(F)cnc4[nH]c(C5=CCN(C(C)=O)CC5)cc34)cnc21.
What is the InChIKey of 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is OQBCPNZVZPMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4N8O3/c1-5-26-23-52(39(54)47-29-8-7-28(33(17-29)40(42,43)44)22-50-15-13-49(6-2)14-16-50)24(3)31-18-30(20-45-36(26)31)55-37-32-19-35(48-38(32)46-21-34(37)41)27-9-11-51(12-10-27)25(4)53/h7-9,17-21,24,26H,5-6,10-16,22-23H2,1-4H3,(H,46,48)(H,47,54).
What are the key properties of 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 762.85 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146177950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).