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

C30H36FN5O3 — CID 156906024

IUPACN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H36FN5O3/c1-18-12-22(9-8-20(18)14-23-13-19(2)34-35-29(23)39)28(38)33-16-27(37)36-25(21-6-5-7-24(31)15-21)10-11-26(36)30(3,4)17-32/h5-9,12,15,19,23,25-26,34H,10-11,13-14,16H2,1-4H3,(H,33,38)(H,35,39)/t19?,23?,25-,26+/m0/s1
InChIKeyPXKQKGCEXCVCDH-DMEXSXSMSA-N
MW533.65 g/mol
LogP3.72
Rot. Bonds7

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

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906024) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906024
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H36FN5O3/c1-18-12-22(9-8-20(18)14-23-13-19(2)34-35-29(23)39)28(38)33-16-27(37)36-25(21-6-5-7-24(31)15-21)10-11-26(36)30(3,4)17-32/h5-9,12,15,19,23,25-26,34H,10-11,13-14,16H2,1-4H3,(H,33,38)(H,35,39)/t19?,23?,25-,26+/m0/s1
InChIKeyPXKQKGCEXCVCDH-DMEXSXSMSA-N
XLogP3.72
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906024) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=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-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is PXKQKGCEXCVCDH-DMEXSXSMSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-18-12-22(9-8-20(18)14-23-13-19(2)34-35-29(23)39)28(38)33-16-27(37)36-25(21-6-5-7-24(31)15-21)10-11-26(36)30(3,4)17-32/h5-9,12,15,19,23,25-26,34H,10-11,13-14,16H2,1-4H3,(H,33,38)(H,35,39)/t19?,23?,25-,26+/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-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 533.65 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).