2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C33H38F2N6O3 — CID 160515995

IUPAC2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCC[C@@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21
InChIInChI=1S/C33H38F2N6O3/c1-3-22-18-41(30(43)13-21-4-5-23(27(12-21)32(34)35)17-40-10-8-39(2)9-11-40)19-24-14-26(16-37-31(22)24)44-29-6-7-36-33-28(29)15-25(20-42)38-33/h4-7,12,14-16,22,32,42H,3,8-11,13,17-20H2,1-2H3,(H,36,38)/t22-/m1/s1
InChIKeyQTQWCEPKYCSKEV-JOCHJYFZSA-N
MW604.70 g/mol
LogP5.01
Rot. Bonds9

About 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 160515995) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID160515995
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Name2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCC[C@@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21
InChIInChI=1S/C33H38F2N6O3/c1-3-22-18-41(30(43)13-21-4-5-23(27(12-21)32(34)35)17-40-10-8-39(2)9-11-40)19-24-14-26(16-37-31(22)24)44-29-6-7-36-33-28(29)15-25(20-42)38-33/h4-7,12,14-16,22,32,42H,3,8-11,13,17-20H2,1-2H3,(H,36,38)/t22-/m1/s1
InChIKeyQTQWCEPKYCSKEV-JOCHJYFZSA-N
XLogP5.01
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 160515995) is 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is CC[C@@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21.
What is the InChIKey of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is QTQWCEPKYCSKEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-3-22-18-41(30(43)13-21-4-5-23(27(12-21)32(34)35)17-40-10-8-39(2)9-11-40)19-24-14-26(16-37-31(22)24)44-29-6-7-36-33-28(29)15-25(20-42)38-33/h4-7,12,14-16,22,32,42H,3,8-11,13,17-20H2,1-2H3,(H,36,38)/t22-/m1/s1.
What are the key properties of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 604.70 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(8R)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 160515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).