2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide

C26H31F3N8O2 — CID 78047246

About 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide

2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide (PubChem CID 78047246) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide
• PubChem CID: 78047246
• Molecular Formula: C26H31F3N8O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide
• SMILES: Cc1ccc(F)c(C2CN(c3ncc(C(=O)N(C)C4CCN(c5nc(C(C)(F)F)no5)CC4)cn3)CC2N)c1
• InChI: InChI=1S/C26H31F3N8O2/c1-15-4-5-20(27)18(10-15)19-13-37(14-21(19)30)24-31-11-16(12-32-24)22(38)35(3)17-6-8-36(9-7-17)25-33-23(34-39-25)26(2,28)29/h4-5,10-12,17,19,21H,6-9,13-14,30H2,1-3H3
• InChIKey: COUOENVMPRJVCG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide?

The IUPAC name of 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide (CID 78047246) is 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide is Cc1ccc(F)c(C2CN(c3ncc(C(=O)N(C)C4CCN(c5nc(C(C)(F)F)no5)CC4)cn3)CC2N)c1.

What is the InChIKey of 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide?

The InChIKey is COUOENVMPRJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-15-4-5-20(27)18(10-15)19-13-37(14-21(19)30)24-31-11-16(12-32-24)22(38)35(3)17-6-8-36(9-7-17)25-33-23(34-39-25)26(2,28)29/h4-5,10-12,17,19,21H,6-9,13-14,30H2,1-3H3.

What are the key properties of 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide?

2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 78047246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).