1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate

C32H30F2N7O4S+ — CID 171935196

IUPAC1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate
SMILESCC(OC(=O)N(C)c1ncccc1CO)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
InChIInChI=1S/C32H30F2N7O4S/c1-20(30-38-28(16-46-30)23-8-6-22(14-35)7-9-23)32(44,26-13-25(33)10-11-27(26)34)17-41-19-40(18-37-41)21(2)45-31(43)39(3)29-24(15-42)5-4-12-36-29/h4-13,16,18-21,42,44H,15,17H2,1-3H3/q+1/t20-,21?,32+/m0/s1
InChIKeyMJWSCYYSSOVPSI-PKOUYPBPSA-N
MW646.70 g/mol
LogP4.81
Rot. Bonds10

About 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate

1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate (PubChem CID 171935196) has the molecular formula C32H30F2N7O4S+ and a molecular weight of 646.70 g/mol. Its IUPAC name is 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Name1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate
PubChem CID171935196
Molecular FormulaC32H30F2N7O4S+
Molecular Weight646.70 g/mol
Exact Mass646.20
IUPAC Name1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate
SMILESCC(OC(=O)N(C)c1ncccc1CO)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
InChIInChI=1S/C32H30F2N7O4S/c1-20(30-38-28(16-46-30)23-8-6-22(14-35)7-9-23)32(44,26-13-25(33)10-11-27(26)34)17-41-19-40(18-37-41)21(2)45-31(43)39(3)29-24(15-42)5-4-12-36-29/h4-13,16,18-21,42,44H,15,17H2,1-3H3/q+1/t20-,21?,32+/m0/s1
InChIKeyMJWSCYYSSOVPSI-PKOUYPBPSA-N
XLogP4.81
TPSA141.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.70
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate 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 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate (CID 171935196) is 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate is CC(OC(=O)N(C)c1ncccc1CO)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.
What is the InChIKey of 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate?
The InChIKey is MJWSCYYSSOVPSI-PKOUYPBPSA-N. The full InChI is InChI=1S/C32H30F2N7O4S/c1-20(30-38-28(16-46-30)23-8-6-22(14-35)7-9-23)32(44,26-13-25(33)10-11-27(26)34)17-41-19-40(18-37-41)21(2)45-31(43)39(3)29-24(15-42)5-4-12-36-29/h4-13,16,18-21,42,44H,15,17H2,1-3H3/q+1/t20-,21?,32+/m0/s1.
What are the key properties of 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate?
1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate has a molecular weight of 646.70 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 171935196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).