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

C29H29F4N7O3 — CID 162655345

IUPAC4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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)O
InChIInChI=1S/C29H29F4N7O3/c1-15-4-5-17(14-40(15)27(42)28(2,3)43)25-38-22(23-24(34)36-10-11-39(23)25)19-7-6-16(12-20(19)30)26(41)37-21-13-18(8-9-35-21)29(31,32)33/h6-13,15,17,43H,4-5,14H2,1-3H3,(H2,34,36)(H,35,37,41)/t15-,17+/m0/s1
InChIKeyMTYKRTSOCQCEPK-DOTOQJQBSA-N
MW599.59 g/mol
LogP4.65
Rot. Bonds5

About 4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162655345) has the molecular formula C29H29F4N7O3 and a molecular weight of 599.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162655345
Molecular FormulaC29H29F4N7O3
Molecular Weight599.59 g/mol
Exact Mass599.23
IUPAC Name4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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)O
InChIInChI=1S/C29H29F4N7O3/c1-15-4-5-17(14-40(15)27(42)28(2,3)43)25-38-22(23-24(34)36-10-11-39(23)25)19-7-6-16(12-20(19)30)26(41)37-21-13-18(8-9-35-21)29(31,32)33/h6-13,15,17,43H,4-5,14H2,1-3H3,(H2,34,36)(H,35,37,41)/t15-,17+/m0/s1
InChIKeyMTYKRTSOCQCEPK-DOTOQJQBSA-N
XLogP4.65
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Acalabrutinib
CID 71226662
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
Clk-IN-T3
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AP-24226
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N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
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N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-phenylpyridine-4-carboxamide
CID 139593669
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162655345) is 4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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-(2-hydroxy-2-methylpropanoyl)-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-(2-hydroxy-2-methylpropanoyl)-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)O.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MTYKRTSOCQCEPK-DOTOQJQBSA-N. The full InChI is InChI=1S/C29H29F4N7O3/c1-15-4-5-17(14-40(15)27(42)28(2,3)43)25-38-22(23-24(34)36-10-11-39(23)25)19-7-6-16(12-20(19)30)26(41)37-21-13-18(8-9-35-21)29(31,32)33/h6-13,15,17,43H,4-5,14H2,1-3H3,(H2,34,36)(H,35,37,41)/t15-,17+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-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-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 599.59 g/mol, XLogP of 4.65, 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-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162655345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).