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]cyclopentane-1-carboxylate

C35H33F3N6O5 — CID 121455676

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]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)C1
InChIInChI=1S/C35H33F3N6O5/c1-47-26-11-10-24(27(18-26)48-2)19-41-31-30-29(43-32(44(30)15-14-40-31)22-8-9-23(16-22)34(46)49-3)20-4-6-21(7-5-20)33(45)42-28-17-25(12-13-39-28)35(36,37)38/h4-7,10-15,17-18,22-23H,8-9,16,19H2,1-3H3,(H,40,41)(H,39,42,45)/t22-,23+/m1/s1
InChIKeyGNFSBJOAHAMFFF-PKTZIBPZSA-N
MW674.68 g/mol
LogP6.75
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]cyclopentane-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]cyclopentane-1-carboxylate (PubChem CID 121455676) has the molecular formula C35H33F3N6O5 and a molecular weight of 674.68 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]cyclopentane-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]cyclopentane-1-carboxylate
PubChem CID121455676
Molecular FormulaC35H33F3N6O5
Molecular Weight674.68 g/mol
Exact Mass674.25
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]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)C1
InChIInChI=1S/C35H33F3N6O5/c1-47-26-11-10-24(27(18-26)48-2)19-41-31-30-29(43-32(44(30)15-14-40-31)22-8-9-23(16-22)34(46)49-3)20-4-6-21(7-5-20)33(45)42-28-17-25(12-13-39-28)35(36,37)38/h4-7,10-15,17-18,22-23H,8-9,16,19H2,1-3H3,(H,40,41)(H,39,42,45)/t22-,23+/m1/s1
InChIKeyGNFSBJOAHAMFFF-PKTZIBPZSA-N
XLogP6.75
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 121454947
cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
CID 168934446
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide
CID 71227079
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide
CID 71227078
[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate
CID 121455840
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
CID 90311635
2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]acetic acid
CID 145114131
4-[8-amino-3-[(3R)-3-(propanoylamino)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144509992
4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]benzamide
CID 122521955
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144672892
4-[8-amino-3-[(1R,3R)-3-aminocyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223028

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]cyclopentane-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]cyclopentane-1-carboxylate (CID 121455676) 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]cyclopentane-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]cyclopentane-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]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[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]cyclopentane-1-carboxylate?
The InChIKey is GNFSBJOAHAMFFF-PKTZIBPZSA-N. The full InChI is InChI=1S/C35H33F3N6O5/c1-47-26-11-10-24(27(18-26)48-2)19-41-31-30-29(43-32(44(30)15-14-40-31)22-8-9-23(16-22)34(46)49-3)20-4-6-21(7-5-20)33(45)42-28-17-25(12-13-39-28)35(36,37)38/h4-7,10-15,17-18,22-23H,8-9,16,19H2,1-3H3,(H,40,41)(H,39,42,45)/t22-,23+/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]cyclopentane-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]cyclopentane-1-carboxylate has a molecular weight of 674.68 g/mol, XLogP of 6.75, 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]cyclopentane-1-carboxylate is sourced from PubChem (CID 121455676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).