3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine

C24H22ClF4N5O — CID 134588125

IUPAC3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(F)(F)F)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C24H22ClF4N5O/c1-11(2)35-21-15(12(3)23-33-13(4)20-22(30)31-7-8-34(20)23)9-16(25)19(26)18(21)14-5-6-17(32-10-14)24(27,28)29/h5-12H,1-4H3,(H2,30,31)/t12-/m0/s1
InChIKeyIOMZTDFCLMVOFR-LBPRGKRZSA-N
MW507.92 g/mol
LogP6.43
Rot. Bonds5

About 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine

3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine (PubChem CID 134588125) has the molecular formula C24H22ClF4N5O and a molecular weight of 507.92 g/mol. Its IUPAC name is 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
PubChem CID134588125
Molecular FormulaC24H22ClF4N5O
Molecular Weight507.92 g/mol
Exact Mass507.14
IUPAC Name3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(F)(F)F)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C24H22ClF4N5O/c1-11(2)35-21-15(12(3)23-33-13(4)20-22(30)31-7-8-34(20)23)9-16(25)19(26)18(21)14-5-6-17(32-10-14)24(27,28)29/h5-12H,1-4H3,(H2,30,31)/t12-/m0/s1
InChIKeyIOMZTDFCLMVOFR-LBPRGKRZSA-N
XLogP6.43
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.92
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine (CID 134588125) is 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(F)(F)F)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
The InChIKey is IOMZTDFCLMVOFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22ClF4N5O/c1-11(2)35-21-15(12(3)23-33-13(4)20-22(30)31-7-8-34(20)23)9-16(25)19(26)18(21)14-5-6-17(32-10-14)24(27,28)29/h5-12H,1-4H3,(H2,30,31)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine has a molecular weight of 507.92 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[5-chloro-4-fluoro-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134588125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).