N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C122H135Cl6F2N27O13S3 — CID 158713406

About N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 158713406) has the molecular formula C122H135Cl6F2N27O13S3 and a molecular weight of 2534.51 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 158713406
• Molecular Formula: C122H135Cl6F2N27O13S3
• Molecular Weight: 2534.51 g/mol
• Exact Mass: 2529.80
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(CCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H34Cl2N6O4S.C31H34Cl2N6O3S.C30H33Cl2N7O4S.C30H34F2N8O2/c1-39-12-8-19(9-13-39)20-2-4-24(27(17-20)34-23-10-14-43-15-11-23)31(40)36-30-29-26(37-38-30)6-7-28(35-29)44(41,42)18-21-16-22(32)3-5-25(21)33;1-39-12-8-19(9-13-39)20-2-4-24(27(17-20)34-23-10-14-42-15-11-23)31(40)36-30-29-26(37-38-30)6-7-28(35-29)43(41)18-21-16-22(32)3-5-25(21)33;1-38-10-12-39(13-11-38)22-3-4-23(26(17-22)33-21-8-14-43-15-9-21)30(40)35-29-28-25(36-37-29)6-7-27(34-28)44(41,42)18-19-16-20(31)2-5-24(19)32;1-39-8-10-40(11-9-39)24-4-5-25(26(17-24)34-22-6-12-42-13-7-22)30(41)36-29-27-28(37-38-29)33-18-23(35-27)3-2-19-14-20(31)16-21(32)15-19/h2-7,16-17,19,23,34H,8-15,18H2,1H3,(H2,36,37,38,40);2-7,16-17,19,23,34H,8-15,18H2,1H3,(H2,36,37,38,40);2-7,16-17,21,33H,8-15,18H2,1H3,(H2,35,36,37,40);4-5,14-18,22,34H,2-3,6-13H2,1H3,(H2,33,36,37,38,41)
• InChIKey: IIZWNHSATLAFIU-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 485.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2534.51
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 158713406) is N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(CCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is IIZWNHSATLAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N6O4S.C31H34Cl2N6O3S.C30H33Cl2N7O4S.C30H34F2N8O2/c1-39-12-8-19(9-13-39)20-2-4-24(27(17-20)34-23-10-14-43-15-11-23)31(40)36-30-29-26(37-38-30)6-7-28(35-29)44(41,42)18-21-16-22(32)3-5-25(21)33;1-39-12-8-19(9-13-39)20-2-4-24(27(17-20)34-23-10-14-42-15-11-23)31(40)36-30-29-26(37-38-30)6-7-28(35-29)43(41)18-21-16-22(32)3-5-25(21)33;1-38-10-12-39(13-11-38)22-3-4-23(26(17-22)33-21-8-14-43-15-9-21)30(40)35-29-28-25(36-37-29)6-7-27(34-28)44(41,42)18-19-16-20(31)2-5-24(19)32;1-39-8-10-40(11-9-39)24-4-5-25(26(17-24)34-22-6-12-42-13-7-22)30(41)36-29-27-28(37-38-29)33-18-23(35-27)3-2-19-14-20(31)16-21(32)15-19/h2-7,16-17,19,23,34H,8-15,18H2,1H3,(H2,36,37,38,40);2-7,16-17,19,23,34H,8-15,18H2,1H3,(H2,36,37,38,40);2-7,16-17,21,33H,8-15,18H2,1H3,(H2,35,36,37,40);4-5,14-18,22,34H,2-3,6-13H2,1H3,(H2,33,36,37,38,41).

What are the key properties of N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 2534.51 g/mol, XLogP of 20.96, 32 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-dichlorophenyl)methylsulfinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(2,5-dichlorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158713406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).