N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride

C29H35Cl3F3N5O3 — CID 155489752

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.Cl.Cl.Cl.O
InChIInChI=1S/C29H30F3N5O2.3ClH.H2O/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27;;;;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38);3*1H;1H2
InChIKeyMTCWJLFLTFRXLX-UHFFFAOYSA-N
MW664.98 g/mol
LogP6.51
Rot. Bonds7

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride (PubChem CID 155489752) has the molecular formula C29H35Cl3F3N5O3 and a molecular weight of 664.98 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride
PubChem CID155489752
Molecular FormulaC29H35Cl3F3N5O3
Molecular Weight664.98 g/mol
Exact Mass663.18
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.Cl.Cl.Cl.O
InChIInChI=1S/C29H30F3N5O2.3ClH.H2O/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27;;;;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38);3*1H;1H2
InChIKeyMTCWJLFLTFRXLX-UHFFFAOYSA-N
XLogP6.51
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride (CID 155489752) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.Cl.Cl.Cl.O.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride?
The InChIKey is MTCWJLFLTFRXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2.3ClH.H2O/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27;;;;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38);3*1H;1H2.
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride has a molecular weight of 664.98 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;hydrate;trihydrochloride is sourced from PubChem (CID 155489752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).