3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H45F2N11O5 — CID 176735331

About 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176735331) has the molecular formula C48H45F2N11O5 and a molecular weight of 893.96 g/mol. Its IUPAC name is 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176735331
• Molecular Formula: C48H45F2N11O5
• Molecular Weight: 893.96 g/mol
• Exact Mass: 893.36
• IUPAC Name: 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)CCN1C(=O)c1cc2cc(C3CCOCC3)cnc2n1C1(c2noc(=O)[nH]2)CC1C
• InChI: InChI=1S/C48H45F2N11O5/c1-25-22-48(25,45-53-46(63)66-55-45)59-39(20-29-19-30(23-51-42(29)59)27-12-17-65-18-13-27)44(62)56-14-11-36-40(26(56)2)43(61(54-36)32-7-8-35(49)33(21-32)28-3-4-28)58-16-15-57(47(58)64)38-10-9-37-34(41(38)50)24-52-60(37)31-5-6-31/h7-10,15-16,19-21,23-28,31H,3-6,11-14,17-18,22H2,1-2H3,(H,53,55,63)
• InChIKey: JDLNCPZJWXRARG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 168.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176735331) is 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CC1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)CCN1C(=O)c1cc2cc(C3CCOCC3)cnc2n1C1(c2noc(=O)[nH]2)CC1C.

What is the InChIKey of 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JDLNCPZJWXRARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45F2N11O5/c1-25-22-48(25,45-53-46(63)66-55-45)59-39(20-29-19-30(23-51-42(29)59)27-12-17-65-18-13-27)44(62)56-14-11-36-40(26(56)2)43(61(54-36)32-7-8-35(49)33(21-32)28-3-4-28)58-16-15-57(47(58)64)38-10-9-37-34(41(38)50)24-52-60(37)31-5-6-31/h7-10,15-16,19-21,23-28,31H,3-6,11-14,17-18,22H2,1-2H3,(H,53,55,63).

What are the key properties of 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 893.96 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176735331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).