[3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide

C27H25ClF2N8O3 — CID 178130578

About [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide

[3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide (PubChem CID 178130578) has the molecular formula C27H25ClF2N8O3 and a molecular weight of 583.00 g/mol. Its IUPAC name is [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide.

Molecular Properties

• Compound Name: [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide
• PubChem CID: 178130578
• Molecular Formula: C27H25ClF2N8O3
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.17
• IUPAC Name: [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide
• SMILES: Cc1c(-c2cc(OCC(O)c3ccc(F)cn3)c3c(Cl)cnn3c2)nn2c1CN(C(=O)C1(F)CC(NC#N)C1)CC2
• InChI: InChI=1S/C27H25ClF2N8O3/c1-15-21-12-36(26(40)27(30)7-18(8-27)33-14-31)4-5-37(21)35-24(15)16-6-23(25-19(28)10-34-38(25)11-16)41-13-22(39)20-3-2-17(29)9-32-20/h2-3,6,9-11,18,22,33,39H,4-5,7-8,12-13H2,1H3
• InChIKey: YQZIWXBOOSHOMS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 133.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide?

The IUPAC name of [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide (CID 178130578) is [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide.

What is the SMILES notation for [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide?

The canonical SMILES for [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide is Cc1c(-c2cc(OCC(O)c3ccc(F)cn3)c3c(Cl)cnn3c2)nn2c1CN(C(=O)C1(F)CC(NC#N)C1)CC2.

What is the InChIKey of [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide?

The InChIKey is YQZIWXBOOSHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N8O3/c1-15-21-12-36(26(40)27(30)7-18(8-27)33-14-31)4-5-37(21)35-24(15)16-6-23(25-19(28)10-34-38(25)11-16)41-13-22(39)20-3-2-17(29)9-32-20/h2-3,6,9-11,18,22,33,39H,4-5,7-8,12-13H2,1H3.

What are the key properties of [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide?

[3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide has a molecular weight of 583.00 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3-fluorocyclobutyl]cyanamide is sourced from PubChem (CID 178130578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).