2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid

C46H48F2N8O4 — CID 68668514

About 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 68668514) has the molecular formula C46H48F2N8O4 and a molecular weight of 814.94 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 68668514
• Molecular Formula: C46H48F2N8O4
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.38
• IUPAC Name: 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid
• SMILES: COc1cc(C2CCN(C3CCN(C(=O)O)C(C(C)(C)C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C46H48F2N8O4/c1-46(2,3)38-27-32(19-24-55(38)45(58)59)54-22-17-28(18-23-54)29-14-15-35(37(26-29)60-4)50-44-49-20-16-36(51-44)42-40(52-39-13-5-6-21-56(39)42)30-9-7-10-31(25-30)43(57)53-41-33(47)11-8-12-34(41)48/h5-16,20-21,25-26,28,32,38H,17-19,22-24,27H2,1-4H3,(H,53,57)(H,58,59)(H,49,50,51)
• InChIKey: NLHDCOJXMVYMPY-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 137.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid (CID 68668514) is 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid is COc1cc(C2CCN(C3CCN(C(=O)O)C(C(C)(C)C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

What is the InChIKey of 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is NLHDCOJXMVYMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F2N8O4/c1-46(2,3)38-27-32(19-24-55(38)45(58)59)54-22-17-28(18-23-54)29-14-15-35(37(26-29)60-4)50-44-49-20-16-36(51-44)42-40(52-39-13-5-6-21-56(39)42)30-9-7-10-31(25-30)43(57)53-41-33(47)11-8-12-34(41)48/h5-16,20-21,25-26,28,32,38H,17-19,22-24,27H2,1-4H3,(H,53,57)(H,58,59)(H,49,50,51).

What are the key properties of 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid?

2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 814.94 g/mol, XLogP of 9.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68668514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).