N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

C28H36ClF3N2O7S — CID 158515878

IUPACN-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(C(=O)CC[C@@](O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO
InChIInChI=1S/C28H36ClF3N2O7S/c1-25(2,3)42(38)34-26(4)15-41-23-18(26)14-22(33-24(23)29)27(37,28(30,31)32)10-9-19(36)16-12-20(39-5)17(8-7-11-35)21(13-16)40-6/h12-14,34-35,37H,7-11,15H2,1-6H3/t26-,27-,42?/m1/s1
InChIKeyMFWREUAJKBWQSG-GXGAZIHJSA-N
MW637.12 g/mol
LogP4.75
Rot. Bonds12

About N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 158515878) has the molecular formula C28H36ClF3N2O7S and a molecular weight of 637.12 g/mol. Its IUPAC name is N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID158515878
Molecular FormulaC28H36ClF3N2O7S
Molecular Weight637.12 g/mol
Exact Mass636.19
IUPAC NameN-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(C(=O)CC[C@@](O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO
InChIInChI=1S/C28H36ClF3N2O7S/c1-25(2,3)42(38)34-26(4)15-41-23-18(26)14-22(33-24(23)29)27(37,28(30,31)32)10-9-19(36)16-12-20(39-5)17(8-7-11-35)21(13-16)40-6/h12-14,34-35,37H,7-11,15H2,1-6H3/t26-,27-,42?/m1/s1
InChIKeyMFWREUAJKBWQSG-GXGAZIHJSA-N
XLogP4.75
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.12
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide 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 N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (CID 158515878) is N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO.
What is the InChIKey of N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MFWREUAJKBWQSG-GXGAZIHJSA-N. The full InChI is InChI=1S/C28H36ClF3N2O7S/c1-25(2,3)42(38)34-26(4)15-41-23-18(26)14-22(33-24(23)29)27(37,28(30,31)32)10-9-19(36)16-12-20(39-5)17(8-7-11-35)21(13-16)40-6/h12-14,34-35,37H,7-11,15H2,1-6H3/t26-,27-,42?/m1/s1.
What are the key properties of N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 637.12 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-chloro-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 158515878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).