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

C32H27F4N7O3 — CID 140853426

IUPACbenzyl (3R)-3-[8-amino-1-[2-fluoro-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)cc3F)c12
InChIInChI=1S/C32H27F4N7O3/c33-24-15-20(30(44)40-25-16-22(10-11-38-25)32(34,35)36)8-9-23(24)26-27-28(37)39-12-14-43(27)29(41-26)21-7-4-13-42(17-21)31(45)46-18-19-5-2-1-3-6-19/h1-3,5-6,8-12,14-16,21H,4,7,13,17-18H2,(H2,37,39)(H,38,40,44)/t21-/m1/s1
InChIKeyULHLCPNXYGFIKH-OAQYLSRUSA-N
MW633.61 g/mol
LogP6.30
Rot. Bonds6

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

benzyl (3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 140853426) has the molecular formula C32H27F4N7O3 and a molecular weight of 633.61 g/mol. Its IUPAC name is benzyl (3R)-3-[8-amino-1-[2-fluoro-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-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID140853426
Molecular FormulaC32H27F4N7O3
Molecular Weight633.61 g/mol
Exact Mass633.21
IUPAC Namebenzyl (3R)-3-[8-amino-1-[2-fluoro-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)cc3F)c12
InChIInChI=1S/C32H27F4N7O3/c33-24-15-20(30(44)40-25-16-22(10-11-38-25)32(34,35)36)8-9-23(24)26-27-28(37)39-12-14-43(27)29(41-26)21-7-4-13-42(17-21)31(45)46-18-19-5-2-1-3-6-19/h1-3,5-6,8-12,14-16,21H,4,7,13,17-18H2,(H2,37,39)(H,38,40,44)/t21-/m1/s1
InChIKeyULHLCPNXYGFIKH-OAQYLSRUSA-N
XLogP6.30
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.61
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (3R)-3-[8-amino-1-[2-fluoro-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-[2-fluoro-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-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 140853426) is benzyl (3R)-3-[8-amino-1-[2-fluoro-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-[2-fluoro-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-[2-fluoro-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)cc3F)c12.
What is the InChIKey of benzyl (3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is ULHLCPNXYGFIKH-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H27F4N7O3/c33-24-15-20(30(44)40-25-16-22(10-11-38-25)32(34,35)36)8-9-23(24)26-27-28(37)39-12-14-43(27)29(41-26)21-7-4-13-42(17-21)31(45)46-18-19-5-2-1-3-6-19/h1-3,5-6,8-12,14-16,21H,4,7,13,17-18H2,(H2,37,39)(H,38,40,44)/t21-/m1/s1.
What are the key properties of benzyl (3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 633.61 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140853426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).