benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C51H48BrF3N12O5 — CID 175904902

IUPACbenzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESNc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12
InChIInChI=1S/C32H28F3N7O3.C19H20BrN5O2/c33-32(34,35)24-12-13-37-25(17-24)39-30(43)22-10-8-21(9-11-22)26-27-28(36)38-14-16-42(27)29(40-26)23-7-4-15-41(18-23)31(44)45-19-20-5-2-1-3-6-20;20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-14,16-17,23H,4,7,15,18-19H2,(H2,36,38)(H,37,39,43);1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22)/t23-;14-/m11/s1
InChIKeyRZOXGUDROIWCQL-DDAUQPSSSA-N
MW1045.92 g/mol
LogP9.75
Rot. Bonds9

About benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 175904902) has the molecular formula C51H48BrF3N12O5 and a molecular weight of 1045.92 g/mol. Its IUPAC name is benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID175904902
Molecular FormulaC51H48BrF3N12O5
Molecular Weight1045.92 g/mol
Exact Mass1044.30
IUPAC Namebenzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESNc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12
InChIInChI=1S/C32H28F3N7O3.C19H20BrN5O2/c33-32(34,35)24-12-13-37-25(17-24)39-30(43)22-10-8-21(9-11-22)26-27-28(36)38-14-16-42(27)29(40-26)23-7-4-15-41(18-23)31(44)45-19-20-5-2-1-3-6-20;20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-14,16-17,23H,4,7,15,18-19H2,(H2,36,38)(H,37,39,43);1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22)/t23-;14-/m11/s1
InChIKeyRZOXGUDROIWCQL-DDAUQPSSSA-N
XLogP9.75
TPSA213.49 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.92
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 175904902) is benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.
What is the InChIKey of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is RZOXGUDROIWCQL-DDAUQPSSSA-N. The full InChI is InChI=1S/C32H28F3N7O3.C19H20BrN5O2/c33-32(34,35)24-12-13-37-25(17-24)39-30(43)22-10-8-21(9-11-22)26-27-28(36)38-14-16-42(27)29(40-26)23-7-4-15-41(18-23)31(44)45-19-20-5-2-1-3-6-20;20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-14,16-17,23H,4,7,15,18-19H2,(H2,36,38)(H,37,39,43);1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22)/t23-;14-/m11/s1.
What are the key properties of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 1045.92 g/mol, XLogP of 9.75, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175904902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).