1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C27H21FN10O3 — CID 147419591

About 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 147419591) has the molecular formula C27H21FN10O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 147419591
• Molecular Formula: C27H21FN10O3
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: N#Cc1ccc2c(n1)C(NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c3cc(-c4ccnnc4)ccc31)=NC2
• InChI: InChI=1S/C27H21FN10O3/c28-17-8-21(27(41)35-26-23-16(10-31-26)1-3-18(9-29)34-23)37(12-17)22(39)13-38-20-4-2-14(15-5-6-32-33-11-15)7-19(20)24(36-38)25(30)40/h1-7,11,17,21H,8,10,12-13H2,(H2,30,40)(H,31,35,41)
• InChIKey: DSFDAWPXNQDNLE-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 185.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 147419591) is 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is N#Cc1ccc2c(n1)C(NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c3cc(-c4ccnnc4)ccc31)=NC2.

What is the InChIKey of 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is DSFDAWPXNQDNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN10O3/c28-17-8-21(27(41)35-26-23-16(10-31-26)1-3-18(9-29)34-23)37(12-17)22(39)13-38-20-4-2-14(15-5-6-32-33-11-15)7-19(20)24(36-38)25(30)40/h1-7,11,17,21H,8,10,12-13H2,(H2,30,40)(H,31,35,41).

What are the key properties of 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(2-cyano-5H-pyrrolo[3,4-b]pyridin-7-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 147419591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).