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

C29H29F3N6O3 — CID 121455810

IUPAC(1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O
InChIInChI=1S/C29H29F3N6O3/c1-15(2)20-8-7-18(13-21(20)28(40)41)26-37-23(24-25(33)35-11-12-38(24)26)16-3-5-17(6-4-16)27(39)36-22-14-19(9-10-34-22)29(30,31)32/h3-6,9-12,14-15,18,20-21H,7-8,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t18-,20-,21-/m1/s1
InChIKeyPAQMIHDIOFLBAZ-HMXCVIKNSA-N
MW566.58 g/mol
LogP5.89
Rot. Bonds6

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

(1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 121455810) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID121455810
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name(1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O
InChIInChI=1S/C29H29F3N6O3/c1-15(2)20-8-7-18(13-21(20)28(40)41)26-37-23(24-25(33)35-11-12-38(24)26)16-3-5-17(6-4-16)27(39)36-22-14-19(9-10-34-22)29(30,31)32/h3-6,9-12,14-15,18,20-21H,7-8,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t18-,20-,21-/m1/s1
InChIKeyPAQMIHDIOFLBAZ-HMXCVIKNSA-N
XLogP5.89
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 121455810) is (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is PAQMIHDIOFLBAZ-HMXCVIKNSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-15(2)20-8-7-18(13-21(20)28(40)41)26-37-23(24-25(33)35-11-12-38(24)26)16-3-5-17(6-4-16)27(39)36-22-14-19(9-10-34-22)29(30,31)32/h3-6,9-12,14-15,18,20-21H,7-8,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t18-,20-,21-/m1/s1.
What are the key properties of (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
(1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).