N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C32H32FN5O4 — CID 155288239

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN[C@H]1CNC(=O)C1
InChIInChI=1S/C32H32FN5O4/c1-18-22(20-11-27(33)25(29(12-20)42-4)16-35-21-13-30(39)36-14-21)7-5-8-23(18)24-9-6-10-28(19(24)2)37-31(40)26-15-34-17-38(3)32(26)41/h5-12,15,17,21,35H,13-14,16H2,1-4H3,(H,36,39)(H,37,40)/t21-/m1/s1
InChIKeyUFEKRHSFSYMATQ-OAQYLSRUSA-N
MW569.64 g/mol
LogP4.11
Rot. Bonds8

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155288239) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID155288239
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN[C@H]1CNC(=O)C1
InChIInChI=1S/C32H32FN5O4/c1-18-22(20-11-27(33)25(29(12-20)42-4)16-35-21-13-30(39)36-14-21)7-5-8-23(18)24-9-6-10-28(19(24)2)37-31(40)26-15-34-17-38(3)32(26)41/h5-12,15,17,21,35H,13-14,16H2,1-4H3,(H,36,39)(H,37,40)/t21-/m1/s1
InChIKeyUFEKRHSFSYMATQ-OAQYLSRUSA-N
XLogP4.11
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155288239) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN[C@H]1CNC(=O)C1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is UFEKRHSFSYMATQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-18-22(20-11-27(33)25(29(12-20)42-4)16-35-21-13-30(39)36-14-21)7-5-8-23(18)24-9-6-10-28(19(24)2)37-31(40)26-15-34-17-38(3)32(26)41/h5-12,15,17,21,35H,13-14,16H2,1-4H3,(H,36,39)(H,37,40)/t21-/m1/s1.
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).