(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide

C18H29FN6O4S — CID 146620308

IUPAC(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H29FN6O4S/c1-23(2)18(26)25-9-6-15(22-30(3,27)28)16(25)12-29-14-4-7-24(8-5-14)17-20-10-13(19)11-21-17/h10-11,14-16,22H,4-9,12H2,1-3H3/t15-,16-/m0/s1
InChIKeyVRORPUZMNHFUMM-HOTGVXAUSA-N
MW444.53 g/mol
LogP0.27
Rot. Bonds6

About (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide

(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 146620308) has the molecular formula C18H29FN6O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID146620308
Molecular FormulaC18H29FN6O4S
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H29FN6O4S/c1-23(2)18(26)25-9-6-15(22-30(3,27)28)16(25)12-29-14-4-7-24(8-5-14)17-20-10-13(19)11-21-17/h10-11,14-16,22H,4-9,12H2,1-3H3/t15-,16-/m0/s1
InChIKeyVRORPUZMNHFUMM-HOTGVXAUSA-N
XLogP0.27
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide (CID 146620308) is (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is VRORPUZMNHFUMM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29FN6O4S/c1-23(2)18(26)25-9-6-15(22-30(3,27)28)16(25)12-29-14-4-7-24(8-5-14)17-20-10-13(19)11-21-17/h10-11,14-16,22H,4-9,12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 146620308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).