1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea

C22H29FN4O3S — CID 71449677

IUPAC1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIInChI=1S/C22H29FN4O3S/c1-31(29,30)27-10-7-20(8-11-27)24-22(28)25-21-6-9-26(15-21)14-16-2-3-18-13-19(23)5-4-17(18)12-16/h2-5,12-13,20-21H,6-11,14-15H2,1H3,(H2,24,25,28)/t21-/m1/s1
InChIKeyMRDALPNNBFAFFS-OAQYLSRUSA-N
MW448.56 g/mol
LogP2.28
Rot. Bonds5

About 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea

1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 71449677) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID71449677
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIInChI=1S/C22H29FN4O3S/c1-31(29,30)27-10-7-20(8-11-27)24-22(28)25-21-6-9-26(15-21)14-16-2-3-18-13-19(23)5-4-17(18)12-16/h2-5,12-13,20-21H,6-11,14-15H2,1H3,(H2,24,25,28)/t21-/m1/s1
InChIKeyMRDALPNNBFAFFS-OAQYLSRUSA-N
XLogP2.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea (CID 71449677) is 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea is CS(=O)(=O)N1CCC(NC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1.
What is the InChIKey of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is MRDALPNNBFAFFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-31(29,30)27-10-7-20(8-11-27)24-22(28)25-21-6-9-26(15-21)14-16-2-3-18-13-19(23)5-4-17(18)12-16/h2-5,12-13,20-21H,6-11,14-15H2,1H3,(H2,24,25,28)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 448.56 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 71449677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).