2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide

About 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide

2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide (PubChem CID 67493702) has the molecular formula C26H33F2N7O3S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide.

Molecular Properties

Compound Name	2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
PubChem CID	67493702
Molecular Formula	C26H33F2N7O3S
Molecular Weight	561.66 g/mol
Exact Mass	561.23
IUPAC Name	2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
SMILES	CN(C)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3(C)C)c(N)c1
InChI	InChI=1S/C26H33F2N7O3S/c1-26(2)15-35(39(37,38)19-11-16(27)10-17(28)12-19)14-21-23(26)31-32-24(21)30-25(36)20-7-6-18(13-22(20)29)34(5)9-8-33(3)4/h6-7,10-13H,8-9,14-15,29H2,1-5H3,(H2,30,31,32,36)
InChIKey	XQXQWQWXTNAGLK-UHFFFAOYSA-N
XLogP	3.00
TPSA	127.66 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide?

The IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide (CID 67493702) is 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide.

What is the SMILES notation for 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide?

The canonical SMILES for 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide is CN(C)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3(C)C)c(N)c1.

What is the InChIKey of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide?

The InChIKey is XQXQWQWXTNAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O3S/c1-26(2)15-35(39(37,38)19-11-16(27)10-17(28)12-19)14-21-23(26)31-32-24(21)30-25(36)20-7-6-18(13-22(20)29)34(5)9-8-33(3)4/h6-7,10-13H,8-9,14-15,29H2,1-5H3,(H2,30,31,32,36).

What are the key properties of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide?

2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide has a molecular weight of 561.66 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide is sourced from PubChem (CID 67493702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).