[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid

C25H20ClF4N5O5S2 — CID 157373935

IUPAC[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1C=CC(c2nc(C3=NOC(c4c(Cl)cccc4CS(=O)(=O)O)C3)cs2)=CC1
InChIInChI=1S/C25H20ClF4N5O5S2/c26-15-3-1-2-14(12-42(37,38)39)22(15)20-9-16(33-40-20)18-11-41-25(31-18)13-4-6-34(7-5-13)21(36)10-35-19(24(29)30)8-17(32-35)23(27)28/h1-6,8,11,20,23-24H,7,9-10,12H2,(H,37,38,39)
InChIKeyBKCCWILUDCDNRG-UHFFFAOYSA-N
MW646.04 g/mol
LogP5.56
Rot. Bonds9

About [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid

[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid (PubChem CID 157373935) has the molecular formula C25H20ClF4N5O5S2 and a molecular weight of 646.04 g/mol. Its IUPAC name is [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid
PubChem CID157373935
Molecular FormulaC25H20ClF4N5O5S2
Molecular Weight646.04 g/mol
Exact Mass645.05
IUPAC Name[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1C=CC(c2nc(C3=NOC(c4c(Cl)cccc4CS(=O)(=O)O)C3)cs2)=CC1
InChIInChI=1S/C25H20ClF4N5O5S2/c26-15-3-1-2-14(12-42(37,38)39)22(15)20-9-16(33-40-20)18-11-41-25(31-18)13-4-6-34(7-5-13)21(36)10-35-19(24(29)30)8-17(32-35)23(27)28/h1-6,8,11,20,23-24H,7,9-10,12H2,(H,37,38,39)
InChIKeyBKCCWILUDCDNRG-UHFFFAOYSA-N
XLogP5.56
TPSA126.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.04
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic 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 [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid?
The IUPAC name of [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid (CID 157373935) is [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid.
What is the SMILES notation for [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid?
The canonical SMILES for [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid is O=C(Cn1nc(C(F)F)cc1C(F)F)N1C=CC(c2nc(C3=NOC(c4c(Cl)cccc4CS(=O)(=O)O)C3)cs2)=CC1.
What is the InChIKey of [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid?
The InChIKey is BKCCWILUDCDNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O5S2/c26-15-3-1-2-14(12-42(37,38)39)22(15)20-9-16(33-40-20)18-11-41-25(31-18)13-4-6-34(7-5-13)21(36)10-35-19(24(29)30)8-17(32-35)23(27)28/h1-6,8,11,20,23-24H,7,9-10,12H2,(H,37,38,39).
What are the key properties of [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid?
[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid has a molecular weight of 646.04 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]-2H-pyridin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl]methanesulfonic acid is sourced from PubChem (CID 157373935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).