[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C23H25F3N4O — CID 53145435

IUPAC[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCn1cc(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2cccnc21
InChIInChI=1S/C23H25F3N4O/c1-2-29-16-18(20-4-3-10-27-21(20)29)9-11-28-12-14-30(15-13-28)22(31)17-5-7-19(8-6-17)23(24,25)26/h3-8,10,16H,2,9,11-15H2,1H3
InChIKeyAFKOJZIYHPBJTD-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.08
Rot. Bonds5

About [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 53145435) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID53145435
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCn1cc(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2cccnc21
InChIInChI=1S/C23H25F3N4O/c1-2-29-16-18(20-4-3-10-27-21(20)29)9-11-28-12-14-30(15-13-28)22(31)17-5-7-19(8-6-17)23(24,25)26/h3-8,10,16H,2,9,11-15H2,1H3
InChIKeyAFKOJZIYHPBJTD-UHFFFAOYSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethylphenyl)-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
CID 53145438
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine
CID 53145518
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
CID 53145412
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053
(2-methoxyphenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
CID 53145405
N-[(4-chlorophenyl)methyl]-1-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide
CID 53145612
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 53144310

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 53145435) is [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCn1cc(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2cccnc21.
What is the InChIKey of [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is AFKOJZIYHPBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-2-29-16-18(20-4-3-10-27-21(20)29)9-11-28-12-14-30(15-13-28)22(31)17-5-7-19(8-6-17)23(24,25)26/h3-8,10,16H,2,9,11-15H2,1H3.
What are the key properties of [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 430.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 53145435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).