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

C30H31F4N7O3 — CID 162663437

IUPAC4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C(C)(C)CO
InChIInChI=1S/C30H31F4N7O3/c1-16-4-5-18(14-41(16)28(44)29(2,3)15-42)26-39-23(24-25(35)37-10-11-40(24)26)20-7-6-17(12-21(20)31)27(43)38-22-13-19(8-9-36-22)30(32,33)34/h6-13,16,18,42H,4-5,14-15H2,1-3H3,(H2,35,37)(H,36,38,43)/t16-,18+/m0/s1
InChIKeyQWDLFQZYNXUQJO-FUHWJXTLSA-N
MW613.62 g/mol
LogP4.90
Rot. Bonds6

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

4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162663437) has the molecular formula C30H31F4N7O3 and a molecular weight of 613.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162663437
Molecular FormulaC30H31F4N7O3
Molecular Weight613.62 g/mol
Exact Mass613.24
IUPAC Name4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C(C)(C)CO
InChIInChI=1S/C30H31F4N7O3/c1-16-4-5-18(14-41(16)28(44)29(2,3)15-42)26-39-23(24-25(35)37-10-11-40(24)26)20-7-6-17(12-21(20)31)27(43)38-22-13-19(8-9-36-22)30(32,33)34/h6-13,16,18,42H,4-5,14-15H2,1-3H3,(H2,35,37)(H,36,38,43)/t16-,18+/m0/s1
InChIKeyQWDLFQZYNXUQJO-FUHWJXTLSA-N
XLogP4.90
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162663437) is 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C(C)(C)CO.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QWDLFQZYNXUQJO-FUHWJXTLSA-N. The full InChI is InChI=1S/C30H31F4N7O3/c1-16-4-5-18(14-41(16)28(44)29(2,3)15-42)26-39-23(24-25(35)37-10-11-40(24)26)20-7-6-17(12-21(20)31)27(43)38-22-13-19(8-9-36-22)30(32,33)34/h6-13,16,18,42H,4-5,14-15H2,1-3H3,(H2,35,37)(H,36,38,43)/t16-,18+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 613.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,6S)-1-(3-hydroxy-2,2-dimethylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162663437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).