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

C26H23F3N6O3 — CID 121454909

IUPACcis-(1S,3R)-3-[8-amino-1-[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)cc3)c12
InChIInChI=1S/C26H23F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h4-11,13,16-17H,1-3,12H2,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17+/m1/s1
InChIKeyRXTBDWMAPHSRCE-SJORKVTESA-N
MW524.50 g/mol
LogP5.00
Rot. Bonds5

About cis-(1S,3R)-3-[8-amino-1-[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-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 121454909) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is cis-(1S,3R)-3-[8-amino-1-[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-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID121454909
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Namecis-(1S,3R)-3-[8-amino-1-[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)cc3)c12
InChIInChI=1S/C26H23F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h4-11,13,16-17H,1-3,12H2,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17+/m1/s1
InChIKeyRXTBDWMAPHSRCE-SJORKVTESA-N
XLogP5.00
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.00
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-[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-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 121454909) is cis-(1S,3R)-3-[8-amino-1-[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-[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-[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)cc3)c12.
What is the InChIKey of cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RXTBDWMAPHSRCE-SJORKVTESA-N. The full InChI is InChI=1S/C26H23F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h4-11,13,16-17H,1-3,12H2,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[8-amino-1-[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-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 5.00, 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-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121454909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).