N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

C28H31F2N5O4 — CID 156906076

About N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906076) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
• PubChem CID: 156906076
• Molecular Formula: C28H31F2N5O4
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
• SMILES: CC1CC(Oc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1
• InChI: InChI=1S/C28H31F2N5O4/c1-16-11-23(27(38)34-33-16)39-22-9-7-18(13-20(22)30)26(37)32-14-25(36)35-21(17-5-4-6-19(29)12-17)8-10-24(35)28(2,3)15-31/h4-7,9,12-13,16,21,23-24,33H,8,10-11,14H2,1-3H3,(H,32,37)(H,34,38)/t16?,21-,23?,24+/m0/s1
• InChIKey: XKNIJYLITFWLDS-VHAOVJNISA-N
• XLogP: 3.14
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906076) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

What is the SMILES notation for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The canonical SMILES for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is CC1CC(Oc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)C#N)cc2F)C(=O)NN1.

What is the InChIKey of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The InChIKey is XKNIJYLITFWLDS-VHAOVJNISA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-16-11-23(27(38)34-33-16)39-22-9-7-18(13-20(22)30)26(37)32-14-25(36)35-21(17-5-4-6-19(29)12-17)8-10-24(35)28(2,3)15-31/h4-7,9,12-13,16,21,23-24,33H,8,10-11,14H2,1-3H3,(H,32,37)(H,34,38)/t16?,21-,23?,24+/m0/s1.

What are the key properties of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 539.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).