tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate

C29H31F2N5O4 — CID 166987208

About tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate (PubChem CID 166987208) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
• PubChem CID: 166987208
• Molecular Formula: C29H31F2N5O4
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
• SMILES: COc1ccc(-c2nn(CC(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)cc1F
• InChI: InChI=1S/C29H31F2N5O4/c1-29(2,3)40-28(38)33-21-6-5-11-35(15-21)26(37)17-36-16-22(18-7-8-20(14-32)23(30)12-18)27(34-36)19-9-10-25(39-4)24(31)13-19/h7-10,12-13,16,21H,5-6,11,15,17H2,1-4H3,(H,33,38)/t21-/m1/s1
• InChIKey: UXBGKENVKMKZKE-OAQYLSRUSA-N
• XLogP: 4.89
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate (CID 166987208) is tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate is COc1ccc(-c2nn(CC(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)cc1F.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate?

The InChIKey is UXBGKENVKMKZKE-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-29(2,3)40-28(38)33-21-6-5-11-35(15-21)26(37)17-36-16-22(18-7-8-20(14-32)23(30)12-18)27(34-36)19-9-10-25(39-4)24(31)13-19/h7-10,12-13,16,21H,5-6,11,15,17H2,1-4H3,(H,33,38)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate has a molecular weight of 551.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[4-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 166987208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).