N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide

C60H62Cl4N12O8S2 — CID 123290581

About N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide

N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide (PubChem CID 123290581) has the molecular formula C60H62Cl4N12O8S2 and a molecular weight of 1285.18 g/mol. Its IUPAC name is N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide
• PubChem CID: 123290581
• Molecular Formula: C60H62Cl4N12O8S2
• Molecular Weight: 1285.18 g/mol
• Exact Mass: 1282.30
• IUPAC Name: N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(Cl)ccc5Cl)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6n[nH]c7ccc(S(=O)(=O)c8cc(Cl)cc(Cl)c8)nc67)c(NC6CCOCC6)c5)CC4)C3)c2)CC1
• InChI: InChI=1S/C60H62Cl4N12O8S2/c1-75-19-12-34(13-20-75)36-2-6-46(60(78)70-58-56-49(72-74-58)9-11-54(68-56)86(81,82)52-31-38(61)4-7-47(52)64)51(27-36)66-42-18-25-84-43(32-42)33-76-21-14-35(15-22-76)37-3-5-45(50(26-37)65-41-16-23-83-24-17-41)59(77)69-57-55-48(71-73-57)8-10-53(67-55)85(79,80)44-29-39(62)28-40(63)30-44/h2-11,26-31,34-35,41-43,65-66H,12-25,32-33H2,1H3,(H2,69,71,73,77)(H2,70,72,74,78)
• InChIKey: WEDUWTVZWMRFNA-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 258.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.18
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide?

The IUPAC name of N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide (CID 123290581) is N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide.

What is the SMILES notation for N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide?

The canonical SMILES for N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(Cl)ccc5Cl)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6n[nH]c7ccc(S(=O)(=O)c8cc(Cl)cc(Cl)c8)nc67)c(NC6CCOCC6)c5)CC4)C3)c2)CC1.

What is the InChIKey of N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide?

The InChIKey is WEDUWTVZWMRFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62Cl4N12O8S2/c1-75-19-12-34(13-20-75)36-2-6-46(60(78)70-58-56-49(72-74-58)9-11-54(68-56)86(81,82)52-31-38(61)4-7-47(52)64)51(27-36)66-42-18-25-84-43(32-42)33-76-21-14-35(15-22-76)37-3-5-45(50(26-37)65-41-16-23-83-24-17-41)59(77)69-57-55-48(71-73-57)8-10-53(67-55)85(79,80)44-29-39(62)28-40(63)30-44/h2-11,26-31,34-35,41-43,65-66H,12-25,32-33H2,1H3,(H2,69,71,73,77)(H2,70,72,74,78).

What are the key properties of N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide?

N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide has a molecular weight of 1285.18 g/mol, XLogP of 11.25, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[1-[[4-[2-[[5-(2,5-dichlorophenyl)sulfonyl-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)benzamide is sourced from PubChem (CID 123290581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).