N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide

C23H22F2N6O2 — CID 118882917

About N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide (PubChem CID 118882917) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 118882917
• Molecular Formula: C23H22F2N6O2
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
• SMILES: Cc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccno5)C4)n3)c[nH]c12
• InChI: InChI=1S/C23H22F2N6O2/c1-12-7-13(24)8-16-17(10-26-20(12)16)21-27-11-18(25)22(31-21)29-14-3-2-4-15(9-14)30-23(32)19-5-6-28-33-19/h5-8,10-11,14-15,26H,2-4,9H2,1H3,(H,30,32)(H,27,29,31)/t14-,15+/m0/s1
• InChIKey: DXZCQLGYXLFJJI-LSDHHAIUSA-N
• XLogP: 4.35
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide (CID 118882917) is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide is Cc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccno5)C4)n3)c[nH]c12.

What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?

The InChIKey is DXZCQLGYXLFJJI-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-12-7-13(24)8-16-17(10-26-20(12)16)21-27-11-18(25)22(31-21)29-14-3-2-4-15(9-14)30-23(32)19-5-6-28-33-19/h5-8,10-11,14-15,26H,2-4,9H2,1H3,(H,30,32)(H,27,29,31)/t14-,15+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide?

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118882917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).