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

C28H26ClF3N6O3 — CID 121455801

IUPACcis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)C1
InChIInChI=1S/C28H26ClF3N6O3/c1-14(2)27(26(40)41)7-5-16(13-27)24-37-21(22-23(33)35-9-10-38(22)24)18-4-3-15(11-19(18)29)25(39)36-20-12-17(6-8-34-20)28(30,31)32/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t16-,27-/m0/s1
InChIKeyROWLHRUMFZHBMB-OQRWROFFSA-N
MW587.00 g/mol
LogP6.29
Rot. Bonds6

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

cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 121455801) has the molecular formula C28H26ClF3N6O3 and a molecular weight of 587.00 g/mol. Its IUPAC name is cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
PubChem CID121455801
Molecular FormulaC28H26ClF3N6O3
Molecular Weight587.00 g/mol
Exact Mass586.17
IUPAC Namecis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)C1
InChIInChI=1S/C28H26ClF3N6O3/c1-14(2)27(26(40)41)7-5-16(13-27)24-37-21(22-23(33)35-9-10-38(22)24)18-4-3-15(11-19(18)29)25(39)36-20-12-17(6-8-34-20)28(30,31)32/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t16-,27-/m0/s1
InChIKeyROWLHRUMFZHBMB-OQRWROFFSA-N
XLogP6.29
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 121455801) is cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is CC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)C1.
What is the InChIKey of cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The InChIKey is ROWLHRUMFZHBMB-OQRWROFFSA-N. The full InChI is InChI=1S/C28H26ClF3N6O3/c1-14(2)27(26(40)41)7-5-16(13-27)24-37-21(22-23(33)35-9-10-38(22)24)18-4-3-15(11-19(18)29)25(39)36-20-12-17(6-8-34-20)28(30,31)32/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t16-,27-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 587.00 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).