1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C21H22ClF3N6O4 — CID 161133742

IUPAC1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(C(C)=O)CC3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClN6O2.C2HF3O2/c1-3-14-16(20)15-17(22-14)23-19(28-13-5-4-6-21-11-13)24-18(15)26-9-7-25(8-10-26)12(2)27;3-2(4,5)1(6)7/h4-6,11H,3,7-10H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyWXAFFYMJDMJFAZ-UHFFFAOYSA-N
MW514.89 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 161133742) has the molecular formula C21H22ClF3N6O4 and a molecular weight of 514.89 g/mol. Its IUPAC name is 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID161133742
Molecular FormulaC21H22ClF3N6O4
Molecular Weight514.89 g/mol
Exact Mass514.13
IUPAC Name1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(C(C)=O)CC3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClN6O2.C2HF3O2/c1-3-14-16(20)15-17(22-14)23-19(28-13-5-4-6-21-11-13)24-18(15)26-9-7-25(8-10-26)12(2)27;3-2(4,5)1(6)7/h4-6,11H,3,7-10H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyWXAFFYMJDMJFAZ-UHFFFAOYSA-N
XLogP3.66
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.89
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10399987, Example 46
CID 126537555
N-(1-(2,2-difluoro-2-(5-(trifluoromethoxy)pyridin-2-yl)ethyl)piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118938544
US10399987, Example 42
CID 126537549
(2S)-2-methyl-4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90114185
4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90114433
4-[6-(6-methyl-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90114564
(2R)-2-methyl-4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90114851
4-[6-(6-acetamido-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90114933
6-chloro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 57619259
3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58259433
3-[[2-chloro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58442203
5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 67035148

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 161133742) is 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(C(C)=O)CC3)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WXAFFYMJDMJFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2.C2HF3O2/c1-3-14-16(20)15-17(22-14)23-19(28-13-5-4-6-21-11-13)24-18(15)26-9-7-25(8-10-26)12(2)27;3-2(4,5)1(6)7/h4-6,11H,3,7-10H2,1-2H3,(H,22,23,24);(H,6,7).
What are the key properties of 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 514.89 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).