N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C23H29F2N3O4S — CID 155780586

IUPACN-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2[nH]cc(F)c(=O)c2F)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29F2N3O4S/c1-33(30,31)27-19-11-12-28(23-21(25)22(29)18(24)13-26-23)20(19)14-32-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,13,16-17,19-20,27H,7-12,14H2,1H3,(H,26,29)/t16?,17?,19-,20-/m0/s1
InChIKeyIMKPRBUFQVOVOT-WXDAQCLHSA-N
MW481.57 g/mol
LogP2.89
Rot. Bonds7

About N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 155780586) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID155780586
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC NameN-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2[nH]cc(F)c(=O)c2F)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29F2N3O4S/c1-33(30,31)27-19-11-12-28(23-21(25)22(29)18(24)13-26-23)20(19)14-32-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,13,16-17,19-20,27H,7-12,14H2,1H3,(H,26,29)/t16?,17?,19-,20-/m0/s1
InChIKeyIMKPRBUFQVOVOT-WXDAQCLHSA-N
XLogP2.89
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 155780586) is N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(c2[nH]cc(F)c(=O)c2F)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is IMKPRBUFQVOVOT-WXDAQCLHSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-33(30,31)27-19-11-12-28(23-21(25)22(29)18(24)13-26-23)20(19)14-32-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,13,16-17,19-20,27H,7-12,14H2,1H3,(H,26,29)/t16?,17?,19-,20-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 481.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155780586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).