2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone

C27H31F2N5O4S — CID 58440554

About 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone

2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone (PubChem CID 58440554) has the molecular formula C27H31F2N5O4S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone
• PubChem CID: 58440554
• Molecular Formula: C27H31F2N5O4S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone
• SMILES: CN(C)c1ccc(C(=O)Cc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
• InChI: InChI=1S/C27H31F2N5O4S/c1-33(2)20-3-4-22(25(14-20)30-19-6-9-38-10-7-19)27(35)15-26-23-16-34(8-5-24(23)31-32-26)39(36,37)21-12-17(28)11-18(29)13-21/h3-4,11-14,19,30H,5-10,15-16H2,1-2H3,(H,31,32)
• InChIKey: KPQBYJMYTMHCEQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone?

The IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone (CID 58440554) is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]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-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone?

The canonical SMILES for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone is CN(C)c1ccc(C(=O)Cc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1.

What is the InChIKey of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone?

The InChIKey is KPQBYJMYTMHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4S/c1-33(2)20-3-4-22(25(14-20)30-19-6-9-38-10-7-19)27(35)15-26-23-16-34(8-5-24(23)31-32-26)39(36,37)21-12-17(28)11-18(29)13-21/h3-4,11-14,19,30H,5-10,15-16H2,1-2H3,(H,31,32).

What are the key properties of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone?

2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone has a molecular weight of 559.64 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(dimethylamino)-2-(oxan-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 58440554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).