N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C20H21ClF3N7O2 — CID 121395522

About N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 121395522) has the molecular formula C20H21ClF3N7O2 and a molecular weight of 483.88 g/mol. Its IUPAC name is N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
• PubChem CID: 121395522
• Molecular Formula: C20H21ClF3N7O2
• Molecular Weight: 483.88 g/mol
• Exact Mass: 483.14
• IUPAC Name: N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2nnn3Cc2ccccc2Cl)C1
• InChI: InChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17(30-8-7-14(10-30)25-12(2)32)16-18(27-19)31(29-28-16)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32)/t11-,14-/m0/s1
• InChIKey: PDUOKRFQBQYJAK-FZMZJTMJSA-N
• XLogP: 2.97
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.88
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 121395522) is N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2nnn3Cc2ccccc2Cl)C1.

What is the InChIKey of N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?

The InChIKey is PDUOKRFQBQYJAK-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17(30-8-7-14(10-30)25-12(2)32)16-18(27-19)31(29-28-16)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32)/t11-,14-/m0/s1.

What are the key properties of N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 483.88 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 121395522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).