[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid

C18H20ClF3N6O4 — CID 175763507

About [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid

[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 175763507) has the molecular formula C18H20ClF3N6O4 and a molecular weight of 476.84 g/mol. Its IUPAC name is [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 175763507
• Molecular Formula: C18H20ClF3N6O4
• Molecular Weight: 476.84 g/mol
• Exact Mass: 476.12
• IUPAC Name: [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CNc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19ClN6O2.C2HF3O2/c1-18-10-3-4-13(19-7-10)15(24)23-6-5-11(9-23)21-16-20-8-12(17)14(22-16)25-2;3-2(4,5)1(6)7/h3-4,7-8,11,18H,5-6,9H2,1-2H3,(H,20,21,22);(H,6,7)/t11-;/m1./s1
• InChIKey: RMBXHXZOGLPILS-RFVHGSKJSA-N
• XLogP: 2.54
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.84
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid (CID 175763507) is [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid is CNc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is RMBXHXZOGLPILS-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H19ClN6O2.C2HF3O2/c1-18-10-3-4-13(19-7-10)15(24)23-6-5-11(9-23)21-16-20-8-12(17)14(22-16)25-2;3-2(4,5)1(6)7/h3-4,7-8,11,18H,5-6,9H2,1-2H3,(H,20,21,22);(H,6,7)/t11-;/m1./s1.

What are the key properties of [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid?

[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.84 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175763507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).