About 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170444998) has the molecular formula C24H30F3N5O4S
and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
|---|
| PubChem CID | 170444998 |
|---|
| Molecular Formula | C24H30F3N5O4S |
|---|
| Molecular Weight | 541.60 g/mol |
|---|
| Exact Mass | 541.20 |
|---|
| IUPAC Name | 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
|---|
| SMILES | O=S(=O)(c1ccc([C@H]2CCNC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1 |
|---|
| InChI | InChI=1S/C24H30F3N5O4S/c25-24(26,27)21-14-29-23(31-22(21)36-19-8-12-35-15-19)30-18-6-10-32(11-7-18)37(33,34)20-3-1-16(2-4-20)17-5-9-28-13-17/h1-4,14,17-19,28H,5-13,15H2,(H,29,30,31)/t17-,19-/m0/s1 |
|---|
| InChIKey | DEYKGUVNKIRHMF-HKUYNNGSSA-N |
|---|
| XLogP | 3.01 |
|---|
| TPSA | 105.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 541.60 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170444998) is 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S(=O)(c1ccc([C@H]2CCNC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1.
What is the InChIKey of 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DEYKGUVNKIRHMF-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c25-24(26,27)21-14-29-23(31-22(21)36-19-8-12-35-15-19)30-18-6-10-32(11-7-18)37(33,34)20-3-1-16(2-4-20)17-5-9-28-13-17/h1-4,14,17-19,28H,5-13,15H2,(H,29,30,31)/t17-,19-/m0/s1.
What are the key properties of 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 541.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170444998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).