1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide

C27H27F2N5O3 — CID 172581928

About 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide

1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide (PubChem CID 172581928) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
• PubChem CID: 172581928
• Molecular Formula: C27H27F2N5O3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
• SMILES: Cc1nn(CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)c2cc(C(N)=O)cc(F)c12
• InChI: InChI=1S/C27H27F2N5O3/c1-15-25-22(29)11-20(26(31)35)12-24(25)33(32-15)14-16-2-4-18(5-3-16)27(36)34-23(6-7-37-34)19-8-17(13-30)9-21(28)10-19/h8-12,16,18,23H,2-7,14H2,1H3,(H2,31,35)/t16?,18?,23-/m0/s1
• InChIKey: AVMHSGWJRJHCBJ-KOBHVQJXSA-N
• XLogP: 4.31
• TPSA: 114.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide?

The IUPAC name of 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide (CID 172581928) is 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide.

What is the SMILES notation for 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide?

The canonical SMILES for 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide is Cc1nn(CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)c2cc(C(N)=O)cc(F)c12.

What is the InChIKey of 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide?

The InChIKey is AVMHSGWJRJHCBJ-KOBHVQJXSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-15-25-22(29)11-20(26(31)35)12-24(25)33(32-15)14-16-2-4-18(5-3-16)27(36)34-23(6-7-37-34)19-8-17(13-30)9-21(28)10-19/h8-12,16,18,23H,2-7,14H2,1H3,(H2,31,35)/t16?,18?,23-/m0/s1.

What are the key properties of 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide?

1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide is sourced from PubChem (CID 172581928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).