4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide

C34H33F3N6O2 — CID 146555730

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1cc(-c2ccncc2)nc2c1ccn2C
InChIInChI=1S/C34H33F3N6O2/c1-22-4-5-24(18-30(22)45-31-20-29(23-8-11-38-12-9-23)40-32-27(31)10-13-42(32)3)33(44)39-26-7-6-25(28(19-26)34(35,36)37)21-43-16-14-41(2)15-17-43/h4-13,18-20H,14-17,21H2,1-3H3,(H,39,44)
InChIKeyBGSZXLWBCYSQMH-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.75
Rot. Bonds7

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146555730) has the molecular formula C34H33F3N6O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID146555730
Molecular FormulaC34H33F3N6O2
Molecular Weight614.67 g/mol
Exact Mass614.26
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1cc(-c2ccncc2)nc2c1ccn2C
InChIInChI=1S/C34H33F3N6O2/c1-22-4-5-24(18-30(22)45-31-20-29(23-8-11-38-12-9-23)40-32-27(31)10-13-42(32)3)33(44)39-26-7-6-25(28(19-26)34(35,36)37)21-43-16-14-41(2)15-17-43/h4-13,18-20H,14-17,21H2,1-3H3,(H,39,44)
InChIKeyBGSZXLWBCYSQMH-UHFFFAOYSA-N
XLogP6.75
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide (CID 146555730) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1cc(-c2ccncc2)nc2c1ccn2C.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide?
The InChIKey is BGSZXLWBCYSQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O2/c1-22-4-5-24(18-30(22)45-31-20-29(23-8-11-38-12-9-23)40-32-27(31)10-13-42(32)3)33(44)39-26-7-6-25(28(19-26)34(35,36)37)21-43-16-14-41(2)15-17-43/h4-13,18-20H,14-17,21H2,1-3H3,(H,39,44).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide has a molecular weight of 614.67 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 146555730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).