8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C33H34F3N9O2 — CID 146177964

IUPAC8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCC1CN(C(=O)Nc2cnc3c(N4CCN(C)CC4)ccc(C(F)(F)F)c3c2)Cc2cc(Oc3ncnc4[nH]c(C)cc34)cnc21
InChIInChI=1S/C33H34F3N9O2/c1-4-20-16-45(17-21-12-23(15-38-28(20)21)47-31-25-11-19(2)41-30(25)39-18-40-31)32(46)42-22-13-24-26(33(34,35)36)5-6-27(29(24)37-14-22)44-9-7-43(3)8-10-44/h5-6,11-15,18,20H,4,7-10,16-17H2,1-3H3,(H,42,46)(H,39,40,41)
InChIKeyQYNFXHNSZNSNNC-UHFFFAOYSA-N
MW645.69 g/mol
LogP6.31
Rot. Bonds5

About 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146177964) has the molecular formula C33H34F3N9O2 and a molecular weight of 645.69 g/mol. Its IUPAC name is 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID146177964
Molecular FormulaC33H34F3N9O2
Molecular Weight645.69 g/mol
Exact Mass645.28
IUPAC Name8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCC1CN(C(=O)Nc2cnc3c(N4CCN(C)CC4)ccc(C(F)(F)F)c3c2)Cc2cc(Oc3ncnc4[nH]c(C)cc34)cnc21
InChIInChI=1S/C33H34F3N9O2/c1-4-20-16-45(17-21-12-23(15-38-28(20)21)47-31-25-11-19(2)41-30(25)39-18-40-31)32(46)42-22-13-24-26(33(34,35)36)5-6-27(29(24)37-14-22)44-9-7-43(3)8-10-44/h5-6,11-15,18,20H,4,7-10,16-17H2,1-3H3,(H,42,46)(H,39,40,41)
InChIKeyQYNFXHNSZNSNNC-UHFFFAOYSA-N
XLogP6.31
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146177964) is 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CCC1CN(C(=O)Nc2cnc3c(N4CCN(C)CC4)ccc(C(F)(F)F)c3c2)Cc2cc(Oc3ncnc4[nH]c(C)cc34)cnc21.
What is the InChIKey of 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is QYNFXHNSZNSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O2/c1-4-20-16-45(17-21-12-23(15-38-28(20)21)47-31-25-11-19(2)41-30(25)39-18-40-31)32(46)42-22-13-24-26(33(34,35)36)5-6-27(29(24)37-14-22)44-9-7-43(3)8-10-44/h5-6,11-15,18,20H,4,7-10,16-17H2,1-3H3,(H,42,46)(H,39,40,41).
What are the key properties of 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 645.69 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146177964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).