4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C29H32F3N9O3 — CID 138600888

IUPAC4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)n(C)n4)cc3OC3CNC3)c3c(N)nccn23)C1
InChIInChI=1S/C29H32F3N9O3/c1-3-23(42)40-9-4-5-17(15-40)27-37-24(25-26(33)35-8-10-41(25)27)19-7-6-16(11-20(19)44-18-13-34-14-18)28(43)36-22-12-21(29(30,31)32)39(2)38-22/h6-8,10-12,17-18,34H,3-5,9,13-15H2,1-2H3,(H2,33,35)(H,36,38,43)
InChIKeyCPIDKKKLAZUHPY-UHFFFAOYSA-N
MW611.63 g/mol
LogP3.45
Rot. Bonds7

About 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 138600888) has the molecular formula C29H32F3N9O3 and a molecular weight of 611.63 g/mol. Its IUPAC name is 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID138600888
Molecular FormulaC29H32F3N9O3
Molecular Weight611.63 g/mol
Exact Mass611.26
IUPAC Name4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)n(C)n4)cc3OC3CNC3)c3c(N)nccn23)C1
InChIInChI=1S/C29H32F3N9O3/c1-3-23(42)40-9-4-5-17(15-40)27-37-24(25-26(33)35-8-10-41(25)27)19-7-6-16(11-20(19)44-18-13-34-14-18)28(43)36-22-12-21(29(30,31)32)39(2)38-22/h6-8,10-12,17-18,34H,3-5,9,13-15H2,1-2H3,(H2,33,35)(H,36,38,43)
InChIKeyCPIDKKKLAZUHPY-UHFFFAOYSA-N
XLogP3.45
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.63
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 138600888) is 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)n(C)n4)cc3OC3CNC3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is CPIDKKKLAZUHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O3/c1-3-23(42)40-9-4-5-17(15-40)27-37-24(25-26(33)35-8-10-41(25)27)19-7-6-16(11-20(19)44-18-13-34-14-18)28(43)36-22-12-21(29(30,31)32)39(2)38-22/h6-8,10-12,17-18,34H,3-5,9,13-15H2,1-2H3,(H2,33,35)(H,36,38,43).
What are the key properties of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 611.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 138600888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).