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

C35H29F3N6O3S — CID 134359932

IUPAC5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Nc4ccc(S(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12
InChIInChI=1S/C35H29F3N6O3S/c36-35(37,38)22-4-1-5-24(20-22)42-34(45)28-8-2-7-27-26(28)6-3-9-30(27)47-31-21-32(43-33-29(31)14-15-40-33)41-23-10-12-25(13-11-23)48(46)44-18-16-39-17-19-44/h1-15,20-21,39H,16-19H2,(H,42,45)(H2,40,41,43)
InChIKeyBYNDVYBVFIKIMF-UHFFFAOYSA-N
MW670.72 g/mol
LogP7.45
Rot. Bonds8

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

5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 134359932) has the molecular formula C35H29F3N6O3S and a molecular weight of 670.72 g/mol. Its IUPAC name is 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID134359932
Molecular FormulaC35H29F3N6O3S
Molecular Weight670.72 g/mol
Exact Mass670.20
IUPAC Name5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Nc4ccc(S(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12
InChIInChI=1S/C35H29F3N6O3S/c36-35(37,38)22-4-1-5-24(20-22)42-34(45)28-8-2-7-27-26(28)6-3-9-30(27)47-31-21-32(43-33-29(31)14-15-40-33)41-23-10-12-25(13-11-23)48(46)44-18-16-39-17-19-44/h1-15,20-21,39H,16-19H2,(H,42,45)(H2,40,41,43)
InChIKeyBYNDVYBVFIKIMF-UHFFFAOYSA-N
XLogP7.45
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(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-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 134359932) is 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Nc4ccc(S(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12.
What is the InChIKey of 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is BYNDVYBVFIKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3S/c36-35(37,38)22-4-1-5-24(20-22)42-34(45)28-8-2-7-27-26(28)6-3-9-30(27)47-31-21-32(43-33-29(31)14-15-40-33)41-23-10-12-25(13-11-23)48(46)44-18-16-39-17-19-44/h1-15,20-21,39H,16-19H2,(H,42,45)(H2,40,41,43).
What are the key properties of 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 670.72 g/mol, XLogP of 7.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-piperazin-1-ylsulfinylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 134359932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).