N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

C19H24FN5O5S — CID 54677619

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H24FN5O5S/c1-24-10-13(23-31(3,29)30)8-14(24)17-22-15(16(26)19(28)25(17)2)18(27)21-9-11-4-6-12(20)7-5-11/h4-7,13-14,23,26H,8-10H2,1-3H3,(H,21,27)/t13-,14-/m0/s1
InChIKeyKVQATFBBHKUIDY-KBPBESRZSA-N
MW453.50 g/mol
LogP-0.15
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677619) has the molecular formula C19H24FN5O5S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677619
Molecular FormulaC19H24FN5O5S
Molecular Weight453.50 g/mol
Exact Mass453.15
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H24FN5O5S/c1-24-10-13(23-31(3,29)30)8-14(24)17-22-15(16(26)19(28)25(17)2)18(27)21-9-11-4-6-12(20)7-5-11/h4-7,13-14,23,26H,8-10H2,1-3H3,(H,21,27)/t13-,14-/m0/s1
InChIKeyKVQATFBBHKUIDY-KBPBESRZSA-N
XLogP-0.15
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677619) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is CN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is KVQATFBBHKUIDY-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24FN5O5S/c1-24-10-13(23-31(3,29)30)8-14(24)17-22-15(16(26)19(28)25(17)2)18(27)21-9-11-4-6-12(20)7-5-11/h4-7,13-14,23,26H,8-10H2,1-3H3,(H,21,27)/t13-,14-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-(methanesulfonamido)-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).