[2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C34H34F2N8O5S — CID 170118456

About [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 170118456) has the molecular formula C34H34F2N8O5S and a molecular weight of 704.76 g/mol. Its IUPAC name is [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• PubChem CID: 170118456
• Molecular Formula: C34H34F2N8O5S
• Molecular Weight: 704.76 g/mol
• Exact Mass: 704.23
• IUPAC Name: [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCc1cccnc1NC(=O)OC(C)N1C=NN(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C1
• InChI: InChI=1S/C34H34F2N8O5S/c1-21(32-41-29(17-50-32)24-8-6-23(14-37)7-9-24)34(47,27-13-26(35)10-11-28(27)36)18-44-20-43(19-40-44)22(2)49-33(46)42-31-25(5-4-12-39-31)16-48-30(45)15-38-3/h4-13,17,19,21-22,38,47H,15-16,18,20H2,1-3H3,(H,39,42,46)/t21-,22?,34+/m0/s1
• InChIKey: AVICTBCQEXGPNU-CLPDODKISA-N
• XLogP: 4.72
• TPSA: 165.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The IUPAC name of [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 170118456) is [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The canonical SMILES for [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1NC(=O)OC(C)N1C=NN(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C1.

What is the InChIKey of [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The InChIKey is AVICTBCQEXGPNU-CLPDODKISA-N. The full InChI is InChI=1S/C34H34F2N8O5S/c1-21(32-41-29(17-50-32)24-8-6-23(14-37)7-9-24)34(47,27-13-26(35)10-11-28(27)36)18-44-20-43(19-40-44)22(2)49-33(46)42-31-25(5-4-12-39-31)16-48-30(45)15-38-3/h4-13,17,19,21-22,38,47H,15-16,18,20H2,1-3H3,(H,39,42,46)/t21-,22?,34+/m0/s1.

What are the key properties of [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

[2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 704.76 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]ethoxycarbonylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 170118456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).