3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine

C35H41F3N8O2 — CID 178044212

About 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine

3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine (PubChem CID 178044212) has the molecular formula C35H41F3N8O2 and a molecular weight of 662.76 g/mol. Its IUPAC name is 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine.

Molecular Properties

• Compound Name: 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine
• PubChem CID: 178044212
• Molecular Formula: C35H41F3N8O2
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.33
• IUPAC Name: 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine
• SMILES: C=NCc1c(N)ccc2c1C1(CCCc3c(-c4cc5c(cnn5C5CNCC(F)(F)C5)c(OC(C)C5CC(F)CN5C)n4)noc31)CC2
• InChI: InChI=1S/C35H41F3N8O2/c1-19(28-11-21(36)17-45(28)3)47-33-25-16-42-46(22-13-35(37,38)18-41-14-22)29(25)12-27(43-33)31-23-5-4-9-34(32(23)48-44-31)10-8-20-6-7-26(39)24(15-40-2)30(20)34/h6-7,12,16,19,21-22,28,41H,2,4-5,8-11,13-15,17-18,39H2,1,3H3
• InChIKey: HNTTUNHRACMFQE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The IUPAC name of 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine (CID 178044212) is 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine.

What is the SMILES notation for 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The canonical SMILES for 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine is C=NCc1c(N)ccc2c1C1(CCCc3c(-c4cc5c(cnn5C5CNCC(F)(F)C5)c(OC(C)C5CC(F)CN5C)n4)noc31)CC2.

What is the InChIKey of 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The InChIKey is HNTTUNHRACMFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N8O2/c1-19(28-11-21(36)17-45(28)3)47-33-25-16-42-46(22-13-35(37,38)18-41-14-22)29(25)12-27(43-33)31-23-5-4-9-34(32(23)48-44-31)10-8-20-6-7-26(39)24(15-40-2)30(20)34/h6-7,12,16,19,21-22,28,41H,2,4-5,8-11,13-15,17-18,39H2,1,3H3.

What are the key properties of 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine has a molecular weight of 662.76 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[1-(5,5-difluoropiperidin-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,3-c]pyridin-6-yl]-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine is sourced from PubChem (CID 178044212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).