4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C55H44F6N12O4 — CID 142437314

IUPAC4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C#CC)n5ccnc(C(F)(F)F)c45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12
InChIInChI=1S/C55H44F6N12O4/c1-3-9-43(75)70-27-8-6-10-38(70)50-68-44(46-48(54(56,57)58)64-25-28-71(46)50)32-14-18-35(19-15-32)53(77)67-41-30-36(22-24-63-41)37-20-21-39(73(31-37)42(74)4-2)51-69-45(47-49(55(59,60)61)65-26-29-72(47)51)33-12-16-34(17-13-33)52(76)66-40-11-5-7-23-62-40/h4-5,7,11-19,22-26,28-30,37-39H,2,6,8,10,20-21,27,31H2,1H3,(H,62,66,76)(H,63,67,77)/t37?,38-,39-/m0/s1
InChIKeyITCHCICBZGOGSF-ITFGGRPZSA-N
MW1051.02 g/mol
LogP10.15
Rot. Bonds10

About 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 142437314) has the molecular formula C55H44F6N12O4 and a molecular weight of 1051.02 g/mol. Its IUPAC name is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID142437314
Molecular FormulaC55H44F6N12O4
Molecular Weight1051.02 g/mol
Exact Mass1050.35
IUPAC Name4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C#CC)n5ccnc(C(F)(F)F)c45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12
InChIInChI=1S/C55H44F6N12O4/c1-3-9-43(75)70-27-8-6-10-38(70)50-68-44(46-48(54(56,57)58)64-25-28-71(46)50)32-14-18-35(19-15-32)53(77)67-41-30-36(22-24-63-41)37-20-21-39(73(31-37)42(74)4-2)51-69-45(47-49(55(59,60)61)65-26-29-72(47)51)33-12-16-34(17-13-33)52(76)66-40-11-5-7-23-62-40/h4-5,7,11-19,22-26,28-30,37-39H,2,6,8,10,20-21,27,31H2,1H3,(H,62,66,76)(H,63,67,77)/t37?,38-,39-/m0/s1
InChIKeyITCHCICBZGOGSF-ITFGGRPZSA-N
XLogP10.15
TPSA184.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.02
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide 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
AP-24226
CID 25210550
AP-24163
CID 44517649
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
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 142437314) is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C#CC)n5ccnc(C(F)(F)F)c45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12.
What is the InChIKey of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is ITCHCICBZGOGSF-ITFGGRPZSA-N. The full InChI is InChI=1S/C55H44F6N12O4/c1-3-9-43(75)70-27-8-6-10-38(70)50-68-44(46-48(54(56,57)58)64-25-28-71(46)50)32-14-18-35(19-15-32)53(77)67-41-30-36(22-24-63-41)37-20-21-39(73(31-37)42(74)4-2)51-69-45(47-49(55(59,60)61)65-26-29-72(47)51)33-12-16-34(17-13-33)52(76)66-40-11-5-7-23-62-40/h4-5,7,11-19,22-26,28-30,37-39H,2,6,8,10,20-21,27,31H2,1H3,(H,62,66,76)(H,63,67,77)/t37?,38-,39-/m0/s1.
What are the key properties of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1051.02 g/mol, XLogP of 10.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142437314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).