N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide

C33H41F2N3O6S — CID 155780685

IUPACN-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCOC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3cccc(F)c3)CC2)N1c1cc(OCc2ccc(OC)cc2)c(F)cn1
InChIInChI=1S/C33H41F2N3O6S/c1-41-20-26-16-30(37-45(3,39)40)31(21-43-28-13-9-23(10-14-28)24-5-4-6-25(34)15-24)38(26)33-17-32(29(35)18-36-33)44-19-22-7-11-27(42-2)12-8-22/h4-8,11-12,15,17-18,23,26,28,30-31,37H,9-10,13-14,16,19-21H2,1-3H3/t23?,26-,28?,30-,31-/m0/s1
InChIKeyCCDNEINXNIHCJI-DSCMSNALSA-N
MW645.77 g/mol
LogP5.20
Rot. Bonds13

About N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 155780685) has the molecular formula C33H41F2N3O6S and a molecular weight of 645.77 g/mol. Its IUPAC name is N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID155780685
Molecular FormulaC33H41F2N3O6S
Molecular Weight645.77 g/mol
Exact Mass645.27
IUPAC NameN-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCOC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3cccc(F)c3)CC2)N1c1cc(OCc2ccc(OC)cc2)c(F)cn1
InChIInChI=1S/C33H41F2N3O6S/c1-41-20-26-16-30(37-45(3,39)40)31(21-43-28-13-9-23(10-14-28)24-5-4-6-25(34)15-24)38(26)33-17-32(29(35)18-36-33)44-19-22-7-11-27(42-2)12-8-22/h4-8,11-12,15,17-18,23,26,28,30-31,37H,9-10,13-14,16,19-21H2,1-3H3/t23?,26-,28?,30-,31-/m0/s1
InChIKeyCCDNEINXNIHCJI-DSCMSNALSA-N
XLogP5.20
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide (CID 155780685) is N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide is COC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3cccc(F)c3)CC2)N1c1cc(OCc2ccc(OC)cc2)c(F)cn1.
What is the InChIKey of N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CCDNEINXNIHCJI-DSCMSNALSA-N. The full InChI is InChI=1S/C33H41F2N3O6S/c1-41-20-26-16-30(37-45(3,39)40)31(21-43-28-13-9-23(10-14-28)24-5-4-6-25(34)15-24)38(26)33-17-32(29(35)18-36-33)44-19-22-7-11-27(42-2)12-8-22/h4-8,11-12,15,17-18,23,26,28,30-31,37H,9-10,13-14,16,19-21H2,1-3H3/t23?,26-,28?,30-,31-/m0/s1.
What are the key properties of N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 645.77 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155780685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).