(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

C37H39FN4O4 — CID 58581653

IUPAC(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCCC(=O)c1ccc(C)c(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1
InChIInChI=1S/C37H39FN4O4/c1-5-23(3)36(45)40-32-21-39-35(31-20-27(33(43)6-2)10-9-24(31)4)42(37(32)46)22-25-17-28(19-30(18-25)41-15-7-8-16-41)34(44)26-11-13-29(38)14-12-26/h9-14,17-21,23H,5-8,15-16,22H2,1-4H3,(H,40,45)/t23-/m1/s1
InChIKeyFRQPEFXTNVZJOE-HSZRJFAPSA-N
MW622.74 g/mol
LogP6.81
Rot. Bonds11

About (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581653) has the molecular formula C37H39FN4O4 and a molecular weight of 622.74 g/mol. Its IUPAC name is (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
PubChem CID58581653
Molecular FormulaC37H39FN4O4
Molecular Weight622.74 g/mol
Exact Mass622.30
IUPAC Name(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCCC(=O)c1ccc(C)c(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1
InChIInChI=1S/C37H39FN4O4/c1-5-23(3)36(45)40-32-21-39-35(31-20-27(33(43)6-2)10-9-24(31)4)42(37(32)46)22-25-17-28(19-30(18-25)41-15-7-8-16-41)34(44)26-11-13-29(38)14-12-26/h9-14,17-21,23H,5-8,15-16,22H2,1-4H3,(H,40,45)/t23-/m1/s1
InChIKeyFRQPEFXTNVZJOE-HSZRJFAPSA-N
XLogP6.81
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (CID 58581653) is (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is CCC(=O)c1ccc(C)c(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1.
What is the InChIKey of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The InChIKey is FRQPEFXTNVZJOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H39FN4O4/c1-5-23(3)36(45)40-32-21-39-35(31-20-27(33(43)6-2)10-9-24(31)4)42(37(32)46)22-25-17-28(19-30(18-25)41-15-7-8-16-41)34(44)26-11-13-29(38)14-12-26/h9-14,17-21,23H,5-8,15-16,22H2,1-4H3,(H,40,45)/t23-/m1/s1.
What are the key properties of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 622.74 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).