2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone

C30H36F2N6O4S — CID 58440578

About 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone

2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone (PubChem CID 58440578) has the molecular formula C30H36F2N6O4S and a molecular weight of 614.72 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone
• PubChem CID: 58440578
• Molecular Formula: C30H36F2N6O4S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone
• SMILES: CN1CCC(Nc2cc(N3CCOCC3)ccc2C(=O)Cc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)CC1
• InChI: InChI=1S/C30H36F2N6O4S/c1-36-7-4-22(5-8-36)33-28-17-23(37-10-12-42-13-11-37)2-3-25(28)30(39)18-29-26-19-38(9-6-27(26)34-35-29)43(40,41)24-15-20(31)14-21(32)16-24/h2-3,14-17,22,33H,4-13,18-19H2,1H3,(H,34,35)
• InChIKey: HOTXTEPNEAOTET-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone?

The IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone (CID 58440578) is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone.

What is the SMILES notation for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone?

The canonical SMILES for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone is CN1CCC(Nc2cc(N3CCOCC3)ccc2C(=O)Cc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)CC1.

What is the InChIKey of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone?

The InChIKey is HOTXTEPNEAOTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O4S/c1-36-7-4-22(5-8-36)33-28-17-23(37-10-12-42-13-11-37)2-3-25(28)30(39)18-29-26-19-38(9-6-27(26)34-35-29)43(40,41)24-15-20(31)14-21(32)16-24/h2-3,14-17,22,33H,4-13,18-19H2,1H3,(H,34,35).

What are the key properties of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone?

2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone has a molecular weight of 614.72 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone is sourced from PubChem (CID 58440578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).