1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

C22H17Cl2F4N5O — CID 134600633

IUPAC1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCCOc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H17Cl2F4N5O/c1-3-34-18-12(10(2)21-32-19(24)17-20(29)30-6-7-33(17)21)8-13(23)16(25)15(18)11-4-5-14(31-9-11)22(26,27)28/h4-10H,3H2,1-2H3,(H2,29,30)
InChIKeyHHCSMNNGJPGDQU-UHFFFAOYSA-N
MW514.31 g/mol
LogP6.39
Rot. Bonds5

About 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 134600633) has the molecular formula C22H17Cl2F4N5O and a molecular weight of 514.31 g/mol. Its IUPAC name is 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID134600633
Molecular FormulaC22H17Cl2F4N5O
Molecular Weight514.31 g/mol
Exact Mass513.07
IUPAC Name1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCCOc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H17Cl2F4N5O/c1-3-34-18-12(10(2)21-32-19(24)17-20(29)30-6-7-33(17)21)8-13(23)16(25)15(18)11-4-5-14(31-9-11)22(26,27)28/h4-10H,3H2,1-2H3,(H2,29,30)
InChIKeyHHCSMNNGJPGDQU-UHFFFAOYSA-N
XLogP6.39
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.31
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 134600633) is 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is CCOc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is HHCSMNNGJPGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F4N5O/c1-3-34-18-12(10(2)21-32-19(24)17-20(29)30-6-7-33(17)21)8-13(23)16(25)15(18)11-4-5-14(31-9-11)22(26,27)28/h4-10H,3H2,1-2H3,(H2,29,30).
What are the key properties of 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 514.31 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[1-[5-chloro-2-ethoxy-4-fluoro-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134600633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).