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

C21H22F2N6O3S — CID 67493798

IUPAC2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(N)c1
InChIInChI=1S/C21H22F2N6O3S/c1-28(2)14-3-4-16(18(24)10-14)21(30)25-20-17-11-29(6-5-19(17)26-27-20)33(31,32)15-8-12(22)7-13(23)9-15/h3-4,7-10H,5-6,11,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyICLFOFRHJDNESY-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.34
Rot. Bonds5

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

2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide (PubChem CID 67493798) has the molecular formula C21H22F2N6O3S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound Name2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
PubChem CID67493798
Molecular FormulaC21H22F2N6O3S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(N)c1
InChIInChI=1S/C21H22F2N6O3S/c1-28(2)14-3-4-16(18(24)10-14)21(30)25-20-17-11-29(6-5-19(17)26-27-20)33(31,32)15-8-12(22)7-13(23)9-15/h3-4,7-10H,5-6,11,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyICLFOFRHJDNESY-UHFFFAOYSA-N
XLogP2.34
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide?
The IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide (CID 67493798) is 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(N)c1.
What is the InChIKey of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide?
The InChIKey is ICLFOFRHJDNESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3S/c1-28(2)14-3-4-16(18(24)10-14)21(30)25-20-17-11-29(6-5-19(17)26-27-20)33(31,32)15-8-12(22)7-13(23)9-15/h3-4,7-10H,5-6,11,24H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide?
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide has a molecular weight of 476.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 67493798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).