N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide

C27H22ClFN6O4 — CID 72661026

About N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide

N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide (PubChem CID 72661026) has the molecular formula C27H22ClFN6O4 and a molecular weight of 548.96 g/mol. Its IUPAC name is N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 72661026
• Molecular Formula: C27H22ClFN6O4
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.14
• IUPAC Name: N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide
• SMILES: Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3NC(=O)C2(NC(=O)c3cncnc3)COC2)no1
• InChI: InChI=1S/C27H22ClFN6O4/c1-14-32-24(35-39-14)23-20(7-18(28)8-21(23)29)16-2-4-19-15(6-16)3-5-22(19)33-26(37)27(11-38-12-27)34-25(36)17-9-30-13-31-10-17/h2,4,6-10,13,22H,3,5,11-12H2,1H3,(H,33,37)(H,34,36)
• InChIKey: FNLYZFQVRYPOPT-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 132.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide (CID 72661026) is N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3NC(=O)C2(NC(=O)c3cncnc3)COC2)no1.

What is the InChIKey of N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

The InChIKey is FNLYZFQVRYPOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O4/c1-14-32-24(35-39-14)23-20(7-18(28)8-21(23)29)16-2-4-19-15(6-16)3-5-22(19)33-26(37)27(11-38-12-27)34-25(36)17-9-30-13-31-10-17/h2,4,6-10,13,22H,3,5,11-12H2,1H3,(H,33,37)(H,34,36).

What are the key properties of N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 548.96 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72661026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).