N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide

C19H31FN4O3S — CID 170385642

IUPACN-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@](C)(c3ncc(F)cn3)[C@@H](C)C2)N1
InChIInChI=1S/C19H31FN4O3S/c1-12-7-15(5-6-19(12,3)18-21-9-14(20)10-22-18)27-11-17-16(8-13(2)23-17)24-28(4,25)26/h9-10,12-13,15-17,23-24H,5-8,11H2,1-4H3/t12-,13+,15-,16-,17-,19-/m0/s1
InChIKeyWEIJPQFDERVPPZ-YOMBCDGJSA-N
MW414.55 g/mol
LogP1.75
Rot. Bonds6

About N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 170385642) has the molecular formula C19H31FN4O3S and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide
PubChem CID170385642
Molecular FormulaC19H31FN4O3S
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC NameN-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@](C)(c3ncc(F)cn3)[C@@H](C)C2)N1
InChIInChI=1S/C19H31FN4O3S/c1-12-7-15(5-6-19(12,3)18-21-9-14(20)10-22-18)27-11-17-16(8-13(2)23-17)24-28(4,25)26/h9-10,12-13,15-17,23-24H,5-8,11H2,1-4H3/t12-,13+,15-,16-,17-,19-/m0/s1
InChIKeyWEIJPQFDERVPPZ-YOMBCDGJSA-N
XLogP1.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide (CID 170385642) is N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@H](CO[C@H]2CC[C@](C)(c3ncc(F)cn3)[C@@H](C)C2)N1.
What is the InChIKey of N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is WEIJPQFDERVPPZ-YOMBCDGJSA-N. The full InChI is InChI=1S/C19H31FN4O3S/c1-12-7-15(5-6-19(12,3)18-21-9-14(20)10-22-18)27-11-17-16(8-13(2)23-17)24-28(4,25)26/h9-10,12-13,15-17,23-24H,5-8,11H2,1-4H3/t12-,13+,15-,16-,17-,19-/m0/s1.
What are the key properties of N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,5R)-2-[[(1S,3S,4S)-4-(5-fluoropyrimidin-2-yl)-3,4-dimethylcyclohexyl]oxymethyl]-5-methylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 170385642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).