3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H33F3N6O3 — CID 118474650

IUPAC3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(NCc2cnc3[nH]ccc3c2OC)cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H33F3N6O3/c1-38-8-10-39(11-9-38)18-19-4-5-22(15-26(19)30(31,32)33)37-29(40)20-12-23(14-24(13-20)41-2)35-16-21-17-36-28-25(6-7-34-28)27(21)42-3/h4-7,12-15,17,35H,8-11,16,18H2,1-3H3,(H,34,36)(H,37,40)
InChIKeyNOQOGFFRIYKLJD-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.21
Rot. Bonds9

About 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118474650) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID118474650
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC Name3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(NCc2cnc3[nH]ccc3c2OC)cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H33F3N6O3/c1-38-8-10-39(11-9-38)18-19-4-5-22(15-26(19)30(31,32)33)37-29(40)20-12-23(14-24(13-20)41-2)35-16-21-17-36-28-25(6-7-34-28)27(21)42-3/h4-7,12-15,17,35H,8-11,16,18H2,1-3H3,(H,34,36)(H,37,40)
InChIKeyNOQOGFFRIYKLJD-UHFFFAOYSA-N
XLogP5.21
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 118474650) is 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc(NCc2cnc3[nH]ccc3c2OC)cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NOQOGFFRIYKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-38-8-10-39(11-9-38)18-19-4-5-22(15-26(19)30(31,32)33)37-29(40)20-12-23(14-24(13-20)41-2)35-16-21-17-36-28-25(6-7-34-28)27(21)42-3/h4-7,12-15,17,35H,8-11,16,18H2,1-3H3,(H,34,36)(H,37,40).
What are the key properties of 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118474650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).