methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate

C27H26F3N5O4 — CID 157406503

About methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 157406503) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate
• PubChem CID: 157406503
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1nn(C2(CC#N)CCN(Cc3c(F)cc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O
• InChI: InChI=1S/C27H26F3N5O4/c1-39-23(36)12-21-19(26(32)38)14-35(33-21)27(7-9-31)8-10-34(15-22(27)29)13-18-20(28)11-17(25(37)24(18)30)16-5-3-2-4-6-16/h2-6,11,14,22,37H,7-8,10,12-13,15H2,1H3,(H2,32,38)
• InChIKey: CYBMWOBLZSMPJS-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 134.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?

The IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate (CID 157406503) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3c(F)cc(-c4ccccc4)c(O)c3F)CC2F)cc1C(N)=O.

What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?

The InChIKey is CYBMWOBLZSMPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-39-23(36)12-21-19(26(32)38)14-35(33-21)27(7-9-31)8-10-34(15-22(27)29)13-18-20(28)11-17(25(37)24(18)30)16-5-3-2-4-6-16/h2-6,11,14,22,37H,7-8,10,12-13,15H2,1H3,(H2,32,38).

What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate?

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 541.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 157406503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).