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

C31H38FN5O3 — CID 156906079

IUPACN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C31H38FN5O3/c1-18-13-23(10-9-21(18)15-24-14-19(2)35-36-29(24)39)28(38)34-20(3)30(40)37-26(22-7-6-8-25(32)16-22)11-12-27(37)31(4,5)17-33/h6-10,13,16,19-20,24,26-27,35H,11-12,14-15H2,1-5H3,(H,34,38)(H,36,39)/t19?,20-,24?,26+,27-/m1/s1
InChIKeyVDIYUTUJMNHGPM-JIVLMIDKSA-N
MW547.68 g/mol
LogP4.11
Rot. Bonds7

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

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906079) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906079
Molecular FormulaC31H38FN5O3
Molecular Weight547.68 g/mol
Exact Mass547.30
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C31H38FN5O3/c1-18-13-23(10-9-21(18)15-24-14-19(2)35-36-29(24)39)28(38)34-20(3)30(40)37-26(22-7-6-8-25(32)16-22)11-12-27(37)31(4,5)17-33/h6-10,13,16,19-20,24,26-27,35H,11-12,14-15H2,1-5H3,(H,34,38)(H,36,39)/t19?,20-,24?,26+,27-/m1/s1
InChIKeyVDIYUTUJMNHGPM-JIVLMIDKSA-N
XLogP4.11
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide with MolForge

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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-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906079) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is VDIYUTUJMNHGPM-JIVLMIDKSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-18-13-23(10-9-21(18)15-24-14-19(2)35-36-29(24)39)28(38)34-20(3)30(40)37-26(22-7-6-8-25(32)16-22)11-12-27(37)31(4,5)17-33/h6-10,13,16,19-20,24,26-27,35H,11-12,14-15H2,1-5H3,(H,34,38)(H,36,39)/t19?,20-,24?,26+,27-/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-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 547.68 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).