cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C26H22F4N6O3 — CID 121455751

IUPACcis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c([C@@H]3CCC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C26H22F4N6O3/c27-18-11-14(24(37)34-19-12-16(6-7-32-19)26(28,29)30)4-5-17(18)20-21-22(31)33-8-9-36(21)23(35-20)13-2-1-3-15(10-13)25(38)39/h4-9,11-13,15H,1-3,10H2,(H2,31,33)(H,38,39)(H,32,34,37)/t13-,15+/m1/s1
InChIKeyVSZGIHXMKQGEBL-HIFRSBDPSA-N
MW542.49 g/mol
LogP5.14
Rot. Bonds5

About cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 121455751) has the molecular formula C26H22F4N6O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID121455751
Molecular FormulaC26H22F4N6O3
Molecular Weight542.49 g/mol
Exact Mass542.17
IUPAC Namecis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c([C@@H]3CCC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C26H22F4N6O3/c27-18-11-14(24(37)34-19-12-16(6-7-32-19)26(28,29)30)4-5-17(18)20-21-22(31)33-8-9-36(21)23(35-20)13-2-1-3-15(10-13)25(38)39/h4-9,11-13,15H,1-3,10H2,(H2,31,33)(H,38,39)(H,32,34,37)/t13-,15+/m1/s1
InChIKeyVSZGIHXMKQGEBL-HIFRSBDPSA-N
XLogP5.14
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 121455751) is cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c([C@@H]3CCC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12.
What is the InChIKey of cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VSZGIHXMKQGEBL-HIFRSBDPSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c27-18-11-14(24(37)34-19-12-16(6-7-32-19)26(28,29)30)4-5-17(18)20-21-22(31)33-8-9-36(21)23(35-20)13-2-1-3-15(10-13)25(38)39/h4-9,11-13,15H,1-3,10H2,(H2,31,33)(H,38,39)(H,32,34,37)/t13-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 542.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).