5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C35H29F3N6O4S — CID 70942179

IUPAC5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cccc2c(Oc3cc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12
InChIInChI=1S/C35H29F3N6O4S/c36-35(37,38)28-8-1-2-9-29(28)42-34(45)26-7-3-6-25-24(26)5-4-10-30(25)48-31-21-32(43-33-27(31)15-16-40-33)41-22-11-13-23(14-12-22)49(46,47)44-19-17-39-18-20-44/h1-16,21,39H,17-20H2,(H,42,45)(H2,40,41,43)
InChIKeyHXDGAOMULGWPLC-UHFFFAOYSA-N
MW686.72 g/mol
LogP7.12
Rot. Bonds8

About 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 70942179) has the molecular formula C35H29F3N6O4S and a molecular weight of 686.72 g/mol. Its IUPAC name is 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID70942179
Molecular FormulaC35H29F3N6O4S
Molecular Weight686.72 g/mol
Exact Mass686.19
IUPAC Name5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cccc2c(Oc3cc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12
InChIInChI=1S/C35H29F3N6O4S/c36-35(37,38)28-8-1-2-9-29(28)42-34(45)26-7-3-6-25-24(26)5-4-10-30(25)48-31-21-32(43-33-27(31)15-16-40-33)41-22-11-13-23(14-12-22)49(46,47)44-19-17-39-18-20-44/h1-16,21,39H,17-20H2,(H,42,45)(H2,40,41,43)
InChIKeyHXDGAOMULGWPLC-UHFFFAOYSA-N
XLogP7.12
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 70942179) is 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1cccc2c(Oc3cc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12.
What is the InChIKey of 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is HXDGAOMULGWPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O4S/c36-35(37,38)28-8-1-2-9-29(28)42-34(45)26-7-3-6-25-24(26)5-4-10-30(25)48-31-21-32(43-33-27(31)15-16-40-33)41-22-11-13-23(14-12-22)49(46,47)44-19-17-39-18-20-44/h1-16,21,39H,17-20H2,(H,42,45)(H2,40,41,43).
What are the key properties of 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 686.72 g/mol, XLogP of 7.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 70942179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).