4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide

C60H65F2N13O5S — CID 123464713

About 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide

4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (PubChem CID 123464713) has the molecular formula C60H65F2N13O5S and a molecular weight of 1118.33 g/mol. Its IUPAC name is 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
• PubChem CID: 123464713
• Molecular Formula: C60H65F2N13O5S
• Molecular Weight: 1118.33 g/mol
• Exact Mass: 1117.49
• IUPAC Name: 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5cc(F)cc(F)c5)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6n[nH]c7ccc(OCc8cccnc8)nc67)c(NC6CCOCC6)c5)CC4)C3)c2)CC1
• InChI: InChI=1S/C60H65F2N13O5S/c1-74-20-12-37(13-21-74)39-4-7-48(60(77)69-58-56-50(71-73-58)9-11-54(67-56)81-46-30-41(61)29-42(62)31-46)52(28-39)65-44-18-26-79-45(32-44)34-75-22-14-38(15-23-75)40-5-6-47(51(27-40)64-43-16-24-78-25-17-43)59(76)68-57-55-49(70-72-57)8-10-53(66-55)80-35-36-3-2-19-63-33-36/h2-11,19,27-31,33,37-38,43-45,64-65H,12-18,20-26,32,34-35H2,1H3,(H2,68,70,72,76)(H2,69,71,73,77)
• InChIKey: JDMJPPIVUDGLCD-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 212.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1118.33
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?

The IUPAC name of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (CID 123464713) is 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.

What is the SMILES notation for 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?

The canonical SMILES for 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5cc(F)cc(F)c5)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6n[nH]c7ccc(OCc8cccnc8)nc67)c(NC6CCOCC6)c5)CC4)C3)c2)CC1.

What is the InChIKey of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?

The InChIKey is JDMJPPIVUDGLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65F2N13O5S/c1-74-20-12-37(13-21-74)39-4-7-48(60(77)69-58-56-50(71-73-58)9-11-54(67-56)81-46-30-41(61)29-42(62)31-46)52(28-39)65-44-18-26-79-45(32-44)34-75-22-14-38(15-23-75)40-5-6-47(51(27-40)64-43-16-24-78-25-17-43)59(76)68-57-55-49(70-72-57)8-10-53(66-55)80-35-36-3-2-19-63-33-36/h2-11,19,27-31,33,37-38,43-45,64-65H,12-18,20-26,32,34-35H2,1H3,(H2,68,70,72,76)(H2,69,71,73,77).

What are the key properties of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?

4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide has a molecular weight of 1118.33 g/mol, XLogP of 10.38, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 123464713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).