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

C28H26ClF3N6O3 — CID 121455550

IUPACtrans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)CC[C@]1(C)C(=O)O
InChIInChI=1S/C28H26ClF3N6O3/c1-26(2)17(6-8-27(26,3)25(40)41)23-37-20(21-22(33)35-10-11-38(21)23)16-5-4-14(12-18(16)29)24(39)36-19-13-15(7-9-34-19)28(30,31)32/h4-5,7,9-13,17H,6,8H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t17-,27+/m0/s1
InChIKeyFRNKVTATGQWIAM-CBZJRKILSA-N
MW587.00 g/mol
LogP6.29
Rot. Bonds5

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

trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 121455550) has the molecular formula C28H26ClF3N6O3 and a molecular weight of 587.00 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID121455550
Molecular FormulaC28H26ClF3N6O3
Molecular Weight587.00 g/mol
Exact Mass586.17
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)CC[C@]1(C)C(=O)O
InChIInChI=1S/C28H26ClF3N6O3/c1-26(2)17(6-8-27(26,3)25(40)41)23-37-20(21-22(33)35-10-11-38(21)23)16-5-4-14(12-18(16)29)24(39)36-19-13-15(7-9-34-19)28(30,31)32/h4-5,7,9-13,17H,6,8H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t17-,27+/m0/s1
InChIKeyFRNKVTATGQWIAM-CBZJRKILSA-N
XLogP6.29
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 56.29
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-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 121455550) is trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is FRNKVTATGQWIAM-CBZJRKILSA-N. The full InChI is InChI=1S/C28H26ClF3N6O3/c1-26(2)17(6-8-27(26,3)25(40)41)23-37-20(21-22(33)35-10-11-38(21)23)16-5-4-14(12-18(16)29)24(39)36-19-13-15(7-9-34-19)28(30,31)32/h4-5,7,9-13,17H,6,8H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t17-,27+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 587.00 g/mol, XLogP of 6.29, 5 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-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).