4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H29F3N8O3 — CID 71222981

IUPAC4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCCC(C(=O)N4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H29F3N8O3/c30-29(31,32)21-7-8-34-22(16-21)36-26(41)19-5-3-18(4-6-19)23-24-25(33)35-9-11-40(24)28(37-23)39-10-1-2-20(17-39)27(42)38-12-14-43-15-13-38/h3-9,11,16,20H,1-2,10,12-15,17H2,(H2,33,35)(H,34,36,41)
InChIKeyQLPWITUJXGKHHP-UHFFFAOYSA-N
MW594.60 g/mol
LogP3.72
Rot. Bonds5

About 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222981) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222981
Molecular FormulaC29H29F3N8O3
Molecular Weight594.60 g/mol
Exact Mass594.23
IUPAC Name4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCCC(C(=O)N4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H29F3N8O3/c30-29(31,32)21-7-8-34-22(16-21)36-26(41)19-5-3-18(4-6-19)23-24-25(33)35-9-11-40(24)28(37-23)39-10-1-2-20(17-39)27(42)38-12-14-43-15-13-38/h3-9,11,16,20H,1-2,10,12-15,17H2,(H2,33,35)(H,34,36,41)
InChIKeyQLPWITUJXGKHHP-UHFFFAOYSA-N
XLogP3.72
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222981) is 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c(N3CCCC(C(=O)N4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QLPWITUJXGKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c30-29(31,32)21-7-8-34-22(16-21)36-26(41)19-5-3-18(4-6-19)23-24-25(33)35-9-11-40(24)28(37-23)39-10-1-2-20(17-39)27(42)38-12-14-43-15-13-38/h3-9,11,16,20H,1-2,10,12-15,17H2,(H2,33,35)(H,34,36,41).
What are the key properties of 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 594.60 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).