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

C30H31ClF2N4O3 — CID 121461232

IUPACcis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n23)C1
InChIInChI=1S/C30H31ClF2N4O3/c1-16(2)30(28(38)39)12-11-19(14-30)27-36-23(24-26(34)35-15-22(31)37(24)27)17-7-9-20(10-8-17)29(3,40)21-6-4-5-18(13-21)25(32)33/h4-10,13,15-16,19,25,40H,11-12,14H2,1-3H3,(H2,34,35)(H,38,39)/t19-,29+,30-/m0/s1
InChIKeyXIPWRIMFDHRJSS-VZILEOBVSA-N
MW569.05 g/mol
LogP6.82
Rot. Bonds7

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

cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 121461232) has the molecular formula C30H31ClF2N4O3 and a molecular weight of 569.05 g/mol. Its IUPAC name is cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
PubChem CID121461232
Molecular FormulaC30H31ClF2N4O3
Molecular Weight569.05 g/mol
Exact Mass568.21
IUPAC Namecis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n23)C1
InChIInChI=1S/C30H31ClF2N4O3/c1-16(2)30(28(38)39)12-11-19(14-30)27-36-23(24-26(34)35-15-22(31)37(24)27)17-7-9-20(10-8-17)29(3,40)21-6-4-5-18(13-21)25(32)33/h4-10,13,15-16,19,25,40H,11-12,14H2,1-3H3,(H2,34,35)(H,38,39)/t19-,29+,30-/m0/s1
InChIKeyXIPWRIMFDHRJSS-VZILEOBVSA-N
XLogP6.82
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 121461232) is cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n23)C1.
What is the InChIKey of cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The InChIKey is XIPWRIMFDHRJSS-VZILEOBVSA-N. The full InChI is InChI=1S/C30H31ClF2N4O3/c1-16(2)30(28(38)39)12-11-19(14-30)27-36-23(24-26(34)35-15-22(31)37(24)27)17-7-9-20(10-8-17)29(3,40)21-6-4-5-18(13-21)25(32)33/h4-10,13,15-16,19,25,40H,11-12,14H2,1-3H3,(H2,34,35)(H,38,39)/t19-,29+,30-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 569.05 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).