1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C59H50F6N12O4 — CID 159787173

IUPAC1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H25F3N6O2.C29H25F3N6O2/c1-2-3-24(41)39-22-9-8-19(14-22)26(39)29-37-25(27-28(34)36-12-13-38(27)29)18-6-4-17(5-7-18)23(40)16-21-15-20(10-11-35-21)30(31,32)33;1-2-23(40)38-21-8-7-18(13-21)25(38)28-36-24(26-27(33)35-11-12-37(26)28)17-5-3-16(4-6-17)22(39)15-20-14-19(9-10-34-20)29(30,31)32/h4-7,10-13,15,19,22,26H,8-9,14,16H2,1H3,(H2,34,36);2-6,9-12,14,18,21,25H,1,7-8,13,15H2,(H2,33,35)/t19-,22?,26?;18-,21?,25?/m00/s1
InChIKeyNICDPQPGHMDHJN-GFEJXLHTSA-N
MW1105.12 g/mol
LogP9.95
Rot. Bonds11

About 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 159787173) has the molecular formula C59H50F6N12O4 and a molecular weight of 1105.12 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID159787173
Molecular FormulaC59H50F6N12O4
Molecular Weight1105.12 g/mol
Exact Mass1104.40
IUPAC Name1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H25F3N6O2.C29H25F3N6O2/c1-2-3-24(41)39-22-9-8-19(14-22)26(39)29-37-25(27-28(34)36-12-13-38(27)29)18-6-4-17(5-7-18)23(40)16-21-15-20(10-11-35-21)30(31,32)33;1-2-23(40)38-21-8-7-18(13-21)25(38)28-36-24(26-27(33)35-11-12-37(26)28)17-5-3-16(4-6-17)22(39)15-20-14-19(9-10-34-20)29(30,31)32/h4-7,10-13,15,19,22,26H,8-9,14,16H2,1H3,(H2,34,36);2-6,9-12,14,18,21,25H,1,7-8,13,15H2,(H2,33,35)/t19-,22?,26?;18-,21?,25?/m00/s1
InChIKeyNICDPQPGHMDHJN-GFEJXLHTSA-N
XLogP9.95
TPSA212.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.12
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

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CID 162653279
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4-(8-amino-3-((6R,8aS)-2-methyl-3-oxooctahydroimidazo[1,5-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
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CID 76853148

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 159787173) is 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is NICDPQPGHMDHJN-GFEJXLHTSA-N. The full InChI is InChI=1S/C30H25F3N6O2.C29H25F3N6O2/c1-2-3-24(41)39-22-9-8-19(14-22)26(39)29-37-25(27-28(34)36-12-13-38(27)29)18-6-4-17(5-7-18)23(40)16-21-15-20(10-11-35-21)30(31,32)33;1-2-23(40)38-21-8-7-18(13-21)25(38)28-36-24(26-27(33)35-11-12-37(26)28)17-5-3-16(4-6-17)22(39)15-20-14-19(9-10-34-20)29(30,31)32/h4-7,10-13,15,19,22,26H,8-9,14,16H2,1H3,(H2,34,36);2-6,9-12,14,18,21,25H,1,7-8,13,15H2,(H2,33,35)/t19-,22?,26?;18-,21?,25?/m00/s1.
What are the key properties of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 1105.12 g/mol, XLogP of 9.95, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 159787173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).