N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide

C21H22F3N5O4S — CID 159881777

IUPACN-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(N2CC(N)=C(C=NS(C)(=O)=O)C2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N5O4S/c1-12(13-3-5-15(6-4-13)21(22,23)24)7-18(30)17-8-19(31)28-20(27-17)29-10-14(16(25)11-29)9-26-34(2,32)33/h3-6,8-9,12H,7,10-11,25H2,1-2H3,(H,27,28,31)/t12-/m0/s1
InChIKeyXGJSERPAIHOXIU-LBPRGKRZSA-N
MW497.50 g/mol
LogP2.23
Rot. Bonds7

About N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide

N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide (PubChem CID 159881777) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide
PubChem CID159881777
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC NameN-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(N2CC(N)=C(C=NS(C)(=O)=O)C2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N5O4S/c1-12(13-3-5-15(6-4-13)21(22,23)24)7-18(30)17-8-19(31)28-20(27-17)29-10-14(16(25)11-29)9-26-34(2,32)33/h3-6,8-9,12H,7,10-11,25H2,1-2H3,(H,27,28,31)/t12-/m0/s1
InChIKeyXGJSERPAIHOXIU-LBPRGKRZSA-N
XLogP2.23
TPSA138.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide?
The IUPAC name of N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide (CID 159881777) is N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide.
What is the SMILES notation for N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide?
The canonical SMILES for N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide is C[C@@H](CC(=O)c1cc(=O)[nH]c(N2CC(N)=C(C=NS(C)(=O)=O)C2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide?
The InChIKey is XGJSERPAIHOXIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-12(13-3-5-15(6-4-13)21(22,23)24)7-18(30)17-8-19(31)28-20(27-17)29-10-14(16(25)11-29)9-26-34(2,32)33/h3-6,8-9,12H,7,10-11,25H2,1-2H3,(H,27,28,31)/t12-/m0/s1.
What are the key properties of N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide?
N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide has a molecular weight of 497.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide is sourced from PubChem (CID 159881777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).