4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C35H32F3N7O — CID 134263694

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1
InChIInChI=1S/C35H32F3N7O/c1-22-3-8-27(42-34(46)25-6-7-26(30(17-25)35(36,37)38)20-44-15-13-43(2)14-16-44)19-29(22)24-5-4-23-10-12-45(31(23)18-24)33-28-9-11-39-32(28)40-21-41-33/h3-12,17-19,21H,13-16,20H2,1-2H3,(H,42,46)(H,39,40,41)
InChIKeyMMADWLDZKWZPHO-UHFFFAOYSA-N
MW623.68 g/mol
LogP6.90
Rot. Bonds6

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134263694) has the molecular formula C35H32F3N7O and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID134263694
Molecular FormulaC35H32F3N7O
Molecular Weight623.68 g/mol
Exact Mass623.26
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1
InChIInChI=1S/C35H32F3N7O/c1-22-3-8-27(42-34(46)25-6-7-26(30(17-25)35(36,37)38)20-44-15-13-43(2)14-16-44)19-29(22)24-5-4-23-10-12-45(31(23)18-24)33-28-9-11-39-32(28)40-21-41-33/h3-12,17-19,21H,13-16,20H2,1-2H3,(H,42,46)(H,39,40,41)
InChIKeyMMADWLDZKWZPHO-UHFFFAOYSA-N
XLogP6.90
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 134263694) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MMADWLDZKWZPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N7O/c1-22-3-8-27(42-34(46)25-6-7-26(30(17-25)35(36,37)38)20-44-15-13-43(2)14-16-44)19-29(22)24-5-4-23-10-12-45(31(23)18-24)33-28-9-11-39-32(28)40-21-41-33/h3-12,17-19,21H,13-16,20H2,1-2H3,(H,42,46)(H,39,40,41).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 623.68 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134263694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).