N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol

C94H120Cl2F6IN5O30S2 — CID 158515877

About N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol

N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol (PubChem CID 158515877) has the molecular formula C94H120Cl2F6IN5O30S2 and a molecular weight of 2175.93 g/mol. Its IUPAC name is N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol.

Molecular Properties

• Compound Name: N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol
• PubChem CID: 158515877
• Molecular Formula: C94H120Cl2F6IN5O30S2
• Molecular Weight: 2175.93 g/mol
• Exact Mass: 2173.58
• IUPAC Name: N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol
• SMILES: C#CCO.CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CN)C(F)(F)F)nc2Cl.COC(=O)c1cc(OC)c(C#CCO)c(OC)c1.COC(=O)c1cc(OC)c(CCCO)c(OC)c1.COC(=O)c1cc(OC)c(I)c(OC)c1.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.COc1cc(C(=O)O)cc(OC)c1CCCO
• InChI: InChI=1S/C28H36ClF3N2O7S.C15H21ClF3N3O3S.C13H18O5.C13H14O5.C12H16O5.C10H11IO4.C3H4O/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;1-12(2,3)26(24)22-13(4)7-25-10-8(13)5-9(21-11(10)16)14(23,6-20)15(17,18)19;2*1-16-11-7-9(13(15)18-3)8-12(17-2)10(11)5-4-6-14;1-16-10-6-8(12(14)15)7-11(17-2)9(10)4-3-5-13;1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11;1-2-3-4/h12-14,34-35,37H,7-11,15H2,1-6H3;5,22-23H,6-7,20H2,1-4H3;7-8,14H,4-6H2,1-3H3;7-8,14H,6H2,1-3H3;6-7,13H,3-5H2,1-2H3,(H,14,15);4-5H,1-3H3;1,4H,3H2/t26-,27-,42?;13-,14-,26?;;;;;/m11...../s1
• InChIKey: HLPSIKIHDCOORF-UGYGOZFCSA-N
• XLogP: 12.14
• TPSA: 495.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2175.93
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol?

The IUPAC name of N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol (CID 158515877) is N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol.

What is the SMILES notation for N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol?

The canonical SMILES for N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol is C#CCO.CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CN)C(F)(F)F)nc2Cl.COC(=O)c1cc(OC)c(C#CCO)c(OC)c1.COC(=O)c1cc(OC)c(CCCO)c(OC)c1.COC(=O)c1cc(OC)c(I)c(OC)c1.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.COc1cc(C(=O)O)cc(OC)c1CCCO.

What is the InChIKey of N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol?

The InChIKey is HLPSIKIHDCOORF-UGYGOZFCSA-N. The full InChI is InChI=1S/C28H36ClF3N2O7S.C15H21ClF3N3O3S.C13H18O5.C13H14O5.C12H16O5.C10H11IO4.C3H4O/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;1-12(2,3)26(24)22-13(4)7-25-10-8(13)5-9(21-11(10)16)14(23,6-20)15(17,18)19;2*1-16-11-7-9(13(15)18-3)8-12(17-2)10(11)5-4-6-14;1-16-10-6-8(12(14)15)7-11(17-2)9(10)4-3-5-13;1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11;1-2-3-4/h12-14,34-35,37H,7-11,15H2,1-6H3;5,22-23H,6-7,20H2,1-4H3;7-8,14H,4-6H2,1-3H3;7-8,14H,6H2,1-3H3;6-7,13H,3-5H2,1-2H3,(H,14,15);4-5H,1-3H3;1,4H,3H2/t26-,27-,42?;13-,14-,26?;;;;;/m11...../s1.

What are the key properties of N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol?

N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol has a molecular weight of 2175.93 g/mol, XLogP of 12.14, 34 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-[(2R)-3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-chloro-3-methyl-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;4-(3-hydroxypropyl)-3,5-dimethoxybenzoic acid;methyl 4-(3-hydroxypropyl)-3,5-dimethoxybenzoate;methyl 4-(3-hydroxyprop-1-ynyl)-3,5-dimethoxybenzoate;methyl 4-iodo-3,5-dimethoxybenzoate;prop-2-yn-1-ol is sourced from PubChem (CID 158515877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).