ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate

C26H31F3N4O5S — CID 67046758

About ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate

ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate (PubChem CID 67046758) has the molecular formula C26H31F3N4O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate
• PubChem CID: 67046758
• Molecular Formula: C26H31F3N4O5S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.20
• IUPAC Name: ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate
• SMILES: CCOC(=O)c1cc([C@@H](C)NC(=O)C2CC2c2ccc(C(F)(F)F)nc2N2CCCC2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H31F3N4O5S/c1-4-38-25(35)20-13-16(7-9-21(20)32-39(3,36)37)15(2)30-24(34)19-14-18(19)17-8-10-22(26(27,28)29)31-23(17)33-11-5-6-12-33/h7-10,13,15,18-19,32H,4-6,11-12,14H2,1-3H3,(H,30,34)/t15-,18?,19?/m1/s1
• InChIKey: VHFWYVUWIJSVFZ-VNCLNFNDSA-N
• XLogP: 4.23
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate?

The IUPAC name of ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate (CID 67046758) is ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate.

What is the SMILES notation for ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate?

The canonical SMILES for ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate is CCOC(=O)c1cc([C@@H](C)NC(=O)C2CC2c2ccc(C(F)(F)F)nc2N2CCCC2)ccc1NS(C)(=O)=O.

What is the InChIKey of ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate?

The InChIKey is VHFWYVUWIJSVFZ-VNCLNFNDSA-N. The full InChI is InChI=1S/C26H31F3N4O5S/c1-4-38-25(35)20-13-16(7-9-21(20)32-39(3,36)37)15(2)30-24(34)19-14-18(19)17-8-10-22(26(27,28)29)31-23(17)33-11-5-6-12-33/h7-10,13,15,18-19,32H,4-6,11-12,14H2,1-3H3,(H,30,34)/t15-,18?,19?/m1/s1.

What are the key properties of ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate?

ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate has a molecular weight of 568.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(methanesulfonamido)-5-[(1R)-1-[[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 67046758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).