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

C28H29F3N6O2 — CID 71254304

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O2/c1-3-36-10-12-37(13-11-36)16-20-6-7-21(15-23(20)28(29,30)31)35-26(38)19-5-4-18(2)24(14-19)39-27-22-8-9-32-25(22)33-17-34-27/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyASCPSRDSSMPJDW-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.47
Rot. Bonds7

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide (PubChem CID 71254304) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide
PubChem CID71254304
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O2/c1-3-36-10-12-37(13-11-36)16-20-6-7-21(15-23(20)28(29,30)31)35-26(38)19-5-4-18(2)24(14-19)39-27-22-8-9-32-25(22)33-17-34-27/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyASCPSRDSSMPJDW-UHFFFAOYSA-N
XLogP5.47
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide (CID 71254304) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide?
The InChIKey is ASCPSRDSSMPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-3-36-10-12-37(13-11-36)16-20-6-7-21(15-23(20)28(29,30)31)35-26(38)19-5-4-18(2)24(14-19)39-27-22-8-9-32-25(22)33-17-34-27/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,35,38)(H,32,33,34).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide has a molecular weight of 538.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)benzamide is sourced from PubChem (CID 71254304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).