4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H28F3N7O3 — CID 90311619

IUPAC4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)c3c(N)nccn23)C1
InChIInChI=1S/C28H28F3N7O3/c1-3-22(39)37-11-4-5-17(15-37)26-36-23(24-25(32)34-10-12-38(24)26)19-7-6-16(13-20(19)41-2)27(40)35-21-14-18(8-9-33-21)28(29,30)31/h6-10,12-14,17H,3-5,11,15H2,1-2H3,(H2,32,34)(H,33,35,40)/t17-/m1/s1
InChIKeyWLCSZJLWGMRJDU-QGZVFWFLSA-N
MW567.57 g/mol
LogP4.77
Rot. Bonds6

About 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311619) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311619
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)c3c(N)nccn23)C1
InChIInChI=1S/C28H28F3N7O3/c1-3-22(39)37-11-4-5-17(15-37)26-36-23(24-25(32)34-10-12-38(24)26)19-7-6-16(13-20(19)41-2)27(40)35-21-14-18(8-9-33-21)28(29,30)31/h6-10,12-14,17H,3-5,11,15H2,1-2H3,(H2,32,34)(H,33,35,40)/t17-/m1/s1
InChIKeyWLCSZJLWGMRJDU-QGZVFWFLSA-N
XLogP4.77
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311619) is 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WLCSZJLWGMRJDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-3-22(39)37-11-4-5-17(15-37)26-36-23(24-25(32)34-10-12-38(24)26)19-7-6-16(13-20(19)41-2)27(40)35-21-14-18(8-9-33-21)28(29,30)31/h6-10,12-14,17H,3-5,11,15H2,1-2H3,(H2,32,34)(H,33,35,40)/t17-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 567.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).