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

C28H27F4N7O3 — CID 162675010

IUPAC4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@H](O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C28H27F4N7O3/c1-14-3-4-17(13-39(14)27(42)15(2)40)25-37-22(23-24(33)35-9-10-38(23)25)19-6-5-16(11-20(19)29)26(41)36-21-12-18(7-8-34-21)28(30,31)32/h5-12,14-15,17,40H,3-4,13H2,1-2H3,(H2,33,35)(H,34,36,41)/t14-,15+,17+/m0/s1
InChIKeyXFWSWDNJVYYRPV-ZMSDIMECSA-N
MW585.56 g/mol
LogP4.26
Rot. Bonds5

About 4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-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-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162675010) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-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-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162675010
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
IUPAC Name4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@H](O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C28H27F4N7O3/c1-14-3-4-17(13-39(14)27(42)15(2)40)25-37-22(23-24(33)35-9-10-38(23)25)19-6-5-16(11-20(19)29)26(41)36-21-12-18(7-8-34-21)28(30,31)32/h5-12,14-15,17,40H,3-4,13H2,1-2H3,(H2,33,35)(H,34,36,41)/t14-,15+,17+/m0/s1
InChIKeyXFWSWDNJVYYRPV-ZMSDIMECSA-N
XLogP4.26
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 54.26
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-[(2R)-2-hydroxypropanoyl]-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-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162675010) is 4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-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-[(2R)-2-hydroxypropanoyl]-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-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@@H](O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XFWSWDNJVYYRPV-ZMSDIMECSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c1-14-3-4-17(13-39(14)27(42)15(2)40)25-37-22(23-24(33)35-9-10-38(23)25)19-6-5-16(11-20(19)29)26(41)36-21-12-18(7-8-34-21)28(30,31)32/h5-12,14-15,17,40H,3-4,13H2,1-2H3,(H2,33,35)(H,34,36,41)/t14-,15+,17+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-[(2R)-2-hydroxypropanoyl]-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-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 585.56 g/mol, XLogP of 4.26, 5 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-[(2R)-2-hydroxypropanoyl]-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162675010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).