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

C30H35F2N5O4 — CID 156906050

IUPACN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCC[C@@H](NC(=O)c1ccc(OC2CC(C)NNC2=O)c(F)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C#N
InChIInChI=1S/C30H35F2N5O4/c1-5-22(29(40)37-23(18-7-6-8-20(31)14-18)10-12-26(37)30(3,4)16-33)34-27(38)19-9-11-24(21(32)15-19)41-25-13-17(2)35-36-28(25)39/h6-9,11,14-15,17,22-23,25-26,35H,5,10,12-13H2,1-4H3,(H,34,38)(H,36,39)/t17?,22-,23+,25?,26-/m1/s1
InChIKeyLZRNOFUDYBKEBE-AAQCTTMISA-N
MW567.64 g/mol
LogP3.92
Rot. Bonds8

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

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906050) has the molecular formula C30H35F2N5O4 and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906050
Molecular FormulaC30H35F2N5O4
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCC[C@@H](NC(=O)c1ccc(OC2CC(C)NNC2=O)c(F)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C#N
InChIInChI=1S/C30H35F2N5O4/c1-5-22(29(40)37-23(18-7-6-8-20(31)14-18)10-12-26(37)30(3,4)16-33)34-27(38)19-9-11-24(21(32)15-19)41-25-13-17(2)35-36-28(25)39/h6-9,11,14-15,17,22-23,25-26,35H,5,10,12-13H2,1-4H3,(H,34,38)(H,36,39)/t17?,22-,23+,25?,26-/m1/s1
InChIKeyLZRNOFUDYBKEBE-AAQCTTMISA-N
XLogP3.92
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906050) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is CC[C@@H](NC(=O)c1ccc(OC2CC(C)NNC2=O)c(F)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C#N.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is LZRNOFUDYBKEBE-AAQCTTMISA-N. The full InChI is InChI=1S/C30H35F2N5O4/c1-5-22(29(40)37-23(18-7-6-8-20(31)14-18)10-12-26(37)30(3,4)16-33)34-27(38)19-9-11-24(21(32)15-19)41-25-13-17(2)35-36-28(25)39/h6-9,11,14-15,17,22-23,25-26,35H,5,10,12-13H2,1-4H3,(H,34,38)(H,36,39)/t17?,22-,23+,25?,26-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 567.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluoro-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).