cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C36H35F3N6O5 — CID 121454996

IUPACcis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)C1
InChIInChI=1S/C36H35F3N6O5/c1-48-27-12-11-25(28(19-27)49-2)20-42-32-31-30(44-33(45(31)16-15-41-32)23-5-4-6-24(17-23)35(47)50-3)21-7-9-22(10-8-21)34(46)43-29-18-26(13-14-40-29)36(37,38)39/h7-16,18-19,23-24H,4-6,17,20H2,1-3H3,(H,41,42)(H,40,43,46)/t23-,24+/m1/s1
InChIKeyQEDZVQFCBLGPMP-RPWUZVMVSA-N
MW688.71 g/mol
LogP7.14
Rot. Bonds10

About cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 121454996) has the molecular formula C36H35F3N6O5 and a molecular weight of 688.71 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
PubChem CID121454996
Molecular FormulaC36H35F3N6O5
Molecular Weight688.71 g/mol
Exact Mass688.26
IUPAC Namecis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)C1
InChIInChI=1S/C36H35F3N6O5/c1-48-27-12-11-25(28(19-27)49-2)20-42-32-31-30(44-33(45(31)16-15-41-32)23-5-4-6-24(17-23)35(47)50-3)21-7-9-22(10-8-21)34(46)43-29-18-26(13-14-40-29)36(37,38)39/h7-16,18-19,23-24H,4-6,17,20H2,1-3H3,(H,41,42)(H,40,43,46)/t23-,24+/m1/s1
InChIKeyQEDZVQFCBLGPMP-RPWUZVMVSA-N
XLogP7.14
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 121454996) is cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is QEDZVQFCBLGPMP-RPWUZVMVSA-N. The full InChI is InChI=1S/C36H35F3N6O5/c1-48-27-12-11-25(28(19-27)49-2)20-42-32-31-30(44-33(45(31)16-15-41-32)23-5-4-6-24(17-23)35(47)50-3)21-7-9-22(10-8-21)34(46)43-29-18-26(13-14-40-29)36(37,38)39/h7-16,18-19,23-24H,4-6,17,20H2,1-3H3,(H,41,42)(H,40,43,46)/t23-,24+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 688.71 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 121454996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).