4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C33H30F3N5O2S — CID 146555671

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2cc(-c3cccnc3)nc3sccc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N5O2S/c1-21-5-8-25(43-30-18-29(23-4-3-10-37-19-23)39-32-26(30)9-15-44-32)17-28(21)38-31(42)22-6-7-24(27(16-22)33(34,35)36)20-41-13-11-40(2)12-14-41/h3-10,15-19H,11-14,20H2,1-2H3,(H,38,42)
InChIKeyKRGZJOAQKWPSJI-UHFFFAOYSA-N
MW617.70 g/mol
LogP7.48
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555671) has the molecular formula C33H30F3N5O2S and a molecular weight of 617.70 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146555671
Molecular FormulaC33H30F3N5O2S
Molecular Weight617.70 g/mol
Exact Mass617.21
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2cc(-c3cccnc3)nc3sccc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N5O2S/c1-21-5-8-25(43-30-18-29(23-4-3-10-37-19-23)39-32-26(30)9-15-44-32)17-28(21)38-31(42)22-6-7-24(27(16-22)33(34,35)36)20-41-13-11-40(2)12-14-41/h3-10,15-19H,11-14,20H2,1-2H3,(H,38,42)
InChIKeyKRGZJOAQKWPSJI-UHFFFAOYSA-N
XLogP7.48
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146555671) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2cc(-c3cccnc3)nc3sccc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KRGZJOAQKWPSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O2S/c1-21-5-8-25(43-30-18-29(23-4-3-10-37-19-23)39-32-26(30)9-15-44-32)17-28(21)38-31(42)22-6-7-24(27(16-22)33(34,35)36)20-41-13-11-40(2)12-14-41/h3-10,15-19H,11-14,20H2,1-2H3,(H,38,42).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 617.70 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).