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

C31H34F3N5O2 — CID 177372783

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H34F3N5O2/c1-3-38-13-15-39(16-14-38)20-24-10-9-22(18-27(24)31(32,33)34)30(40)37-25-6-4-5-21(17-25)7-8-23-19-36-29-26(11-12-35-29)28(23)41-2/h4-6,9-12,17-19H,3,7-8,13-16,20H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyNNEJCBWOFHOVOJ-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.77
Rot. Bonds9

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

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 177372783) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID177372783
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H34F3N5O2/c1-3-38-13-15-39(16-14-38)20-24-10-9-22(18-27(24)31(32,33)34)30(40)37-25-6-4-5-21(17-25)7-8-23-19-36-29-26(11-12-35-29)28(23)41-2/h4-6,9-12,17-19H,3,7-8,13-16,20H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyNNEJCBWOFHOVOJ-UHFFFAOYSA-N
XLogP5.77
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

NG-25
CID 53340664
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phenylethyl)amino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 24767910
2-[(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)carbamoyl]-1-oxido-6-phenylpyridin-1-ium
CID 24901689
2-[(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)carbamoyl]-6-(4-fluorophenyl)-1-oxidopyridin-1-ium
CID 24901690
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 67347910
CID 139035060
CID 139035060
2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901682
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901683
1-(3-fluoro-4-methoxyphenyl)-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901687

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 177372783) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(CCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NNEJCBWOFHOVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-3-38-13-15-39(16-14-38)20-24-10-9-22(18-27(24)31(32,33)34)30(40)37-25-6-4-5-21(17-25)7-8-23-19-36-29-26(11-12-35-29)28(23)41-2/h4-6,9-12,17-19H,3,7-8,13-16,20H2,1-2H3,(H,35,36)(H,37,40).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.64 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177372783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).