4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H25F4N7O2 — CID 162653279

IUPAC4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@H](CN1C(=O)C)C2=NC(=C3N2C=CN=C3N)C4=C(C=C(C=C4)C(=O)NC5=NC=CC(=C5)C(F)(F)F)F
InChIInChI=1S/C27H25F4N7O2/c1-14-3-4-17(13-38(14)15(2)39)25-36-22(23-24(32)34-9-10-37(23)25)19-6-5-16(11-20(19)28)26(40)35-21-12-18(7-8-33-21)27(29,30)31/h5-12,14,17H,3-4,13H2,1-2H3,(H2,32,34)(H,33,35,40)/t14-,17+/m0/s1
InChIKeyLYLFTAOXPWVPLR-WMLDXEAASA-N
MW555.50 g/mol
LogP3.70
Rot. Bonds4

About 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162653279) has the molecular formula C27H25F4N7O2 and a molecular weight of 555.50 g/mol. Its IUPAC name is 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162653279
Molecular FormulaC27H25F4N7O2
Molecular Weight555.50 g/mol
Exact Mass555.20
IUPAC Name4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@H](CN1C(=O)C)C2=NC(=C3N2C=CN=C3N)C4=C(C=C(C=C4)C(=O)NC5=NC=CC(=C5)C(F)(F)F)F
InChIInChI=1S/C27H25F4N7O2/c1-14-3-4-17(13-38(14)15(2)39)25-36-22(23-24(32)34-9-10-37(23)25)19-6-5-16(11-20(19)28)26(40)35-21-12-18(7-8-33-21)27(29,30)31/h5-12,14,17H,3-4,13H2,1-2H3,(H2,32,34)(H,33,35,40)/t14-,17+/m0/s1
InChIKeyLYLFTAOXPWVPLR-WMLDXEAASA-N
XLogP3.70
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity926

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162653279) is 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@H]1CC[C@H](CN1C(=O)C)C2=NC(=C3N2C=CN=C3N)C4=C(C=C(C=C4)C(=O)NC5=NC=CC(=C5)C(F)(F)F)F.
What is the InChIKey of 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LYLFTAOXPWVPLR-WMLDXEAASA-N. The full InChI is InChI=1S/C27H25F4N7O2/c1-14-3-4-17(13-38(14)15(2)39)25-36-22(23-24(32)34-9-10-37(23)25)19-6-5-16(11-20(19)28)26(40)35-21-12-18(7-8-33-21)27(29,30)31/h5-12,14,17H,3-4,13H2,1-2H3,(H2,32,34)(H,33,35,40)/t14-,17+/m0/s1.
What are the key properties of 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 555.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162653279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).