4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide

C34H33F3N6O — CID 157133831

IUPAC4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2c1C=CC2
InChIInChI=1S/C34H33F3N6O/c1-22-8-9-24(17-30(22)41-32-19-31(25-5-4-10-38-20-25)40-29-7-3-6-28(29)32)33(44)39-27-16-23(15-26(18-27)34(35,36)37)21-43-13-11-42(2)12-14-43/h3-6,8-10,15-20H,7,11-14,21H2,1-2H3,(H,39,44)(H,40,41)
InChIKeyAJJQZXWEBYRRCL-UHFFFAOYSA-N
MW598.67 g/mol
LogP6.78
Rot. Bonds7

About 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide

4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide (PubChem CID 157133831) has the molecular formula C34H33F3N6O and a molecular weight of 598.67 g/mol. Its IUPAC name is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide
PubChem CID157133831
Molecular FormulaC34H33F3N6O
Molecular Weight598.67 g/mol
Exact Mass598.27
IUPAC Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2c1C=CC2
InChIInChI=1S/C34H33F3N6O/c1-22-8-9-24(17-30(22)41-32-19-31(25-5-4-10-38-20-25)40-29-7-3-6-28(29)32)33(44)39-27-16-23(15-26(18-27)34(35,36)37)21-43-13-11-42(2)12-14-43/h3-6,8-10,15-20H,7,11-14,21H2,1-2H3,(H,39,44)(H,40,41)
InChIKeyAJJQZXWEBYRRCL-UHFFFAOYSA-N
XLogP6.78
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide with MolForge

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Related Compounds

LY-517717
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4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide (CID 157133831) is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2c1C=CC2.
What is the InChIKey of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
The InChIKey is AJJQZXWEBYRRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O/c1-22-8-9-24(17-30(22)41-32-19-31(25-5-4-10-38-20-25)40-29-7-3-6-28(29)32)33(44)39-27-16-23(15-26(18-27)34(35,36)37)21-43-13-11-42(2)12-14-43/h3-6,8-10,15-20H,7,11-14,21H2,1-2H3,(H,39,44)(H,40,41).
What are the key properties of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide?
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide has a molecular weight of 598.67 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 157133831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).