1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one

C30H24F3N5O4 — CID 159598718

About 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one

1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one (PubChem CID 159598718) has the molecular formula C30H24F3N5O4 and a molecular weight of 575.55 g/mol. Its IUPAC name is 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one
• PubChem CID: 159598718
• Molecular Formula: C30H24F3N5O4
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.18
• IUPAC Name: 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one
• SMILES: Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC(F)F)c(N4CCCC4=O)cc3C2)c1N
• InChI: InChI=1S/C30H24F3N5O4/c1-16-9-26(41-24-6-3-2-5-21(24)31)35-15-23(16)38-29(34)20(14-36-38)28(40)19-10-17-12-22(37-8-4-7-27(37)39)25(42-30(32)33)13-18(17)11-19/h2-3,5-6,9,11-15,30H,4,7-8,10,34H2,1H3
• InChIKey: MLELBIKAGBBOMR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one (CID 159598718) is 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one is Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(OC(F)F)c(N4CCCC4=O)cc3C2)c1N.

What is the InChIKey of 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one?

The InChIKey is MLELBIKAGBBOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O4/c1-16-9-26(41-24-6-3-2-5-21(24)31)35-15-23(16)38-29(34)20(14-36-38)28(40)19-10-17-12-22(37-8-4-7-27(37)39)25(42-30(32)33)13-18(17)11-19/h2-3,5-6,9,11-15,30H,4,7-8,10,34H2,1H3.

What are the key properties of 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one?

1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one has a molecular weight of 575.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 159598718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).