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

C29H29F3N6O3 — CID 121455587

IUPACtrans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H29F3N6O3/c1-16(2)28(27(40)41)10-3-4-19(15-28)25-37-22(23-24(33)35-12-13-38(23)25)17-5-7-18(8-6-17)26(39)36-21-14-20(9-11-34-21)29(30,31)32/h5-9,11-14,16,19H,3-4,10,15H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t19-,28+/m1/s1
InChIKeyJXRLLOMGFVZOEW-GDJIYFAZSA-N
MW566.58 g/mol
LogP6.03
Rot. Bonds6

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

trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 121455587) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID121455587
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H29F3N6O3/c1-16(2)28(27(40)41)10-3-4-19(15-28)25-37-22(23-24(33)35-12-13-38(23)25)17-5-7-18(8-6-17)26(39)36-21-14-20(9-11-34-21)29(30,31)32/h5-9,11-14,16,19H,3-4,10,15H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t19-,28+/m1/s1
InChIKeyJXRLLOMGFVZOEW-GDJIYFAZSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid (CID 121455587) is trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is JXRLLOMGFVZOEW-GDJIYFAZSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-16(2)28(27(40)41)10-3-4-19(15-28)25-37-22(23-24(33)35-12-13-38(23)25)17-5-7-18(8-6-17)26(39)36-21-14-20(9-11-34-21)29(30,31)32/h5-9,11-14,16,19H,3-4,10,15H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t19-,28+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).