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

C29H37F2N7O4S — CID 16665862

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide (PubChem CID 16665862) has the molecular formula C29H37F2N7O4S and a molecular weight of 617.72 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 16665862
• Molecular Formula: C29H37F2N7O4S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide
• SMILES: CC(CN(C)C)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
• InChI: InChI=1S/C29H37F2N7O4S/c1-18(16-37(2)3)32-22-4-5-24(27(15-22)33-21-7-10-42-11-8-21)29(39)34-28-25-17-38(9-6-26(25)35-36-28)43(40,41)23-13-19(30)12-20(31)14-23/h4-5,12-15,18,21,32-33H,6-11,16-17H2,1-3H3,(H2,34,35,36,39)
• InChIKey: ZPXKGMQURCQSGM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 131.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide (CID 16665862) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide is CC(CN(C)C)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1.

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

The InChIKey is ZPXKGMQURCQSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O4S/c1-18(16-37(2)3)32-22-4-5-24(27(15-22)33-21-7-10-42-11-8-21)29(39)34-28-25-17-38(9-6-26(25)35-36-28)43(40,41)23-13-19(30)12-20(31)14-23/h4-5,12-15,18,21,32-33H,6-11,16-17H2,1-3H3,(H2,34,35,36,39).

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 617.72 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).