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

C27H33F2N7O4S — CID 16665789

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C27H33F2N7O4S/c1-34-8-10-35(11-9-34)20-3-4-22(25(16-20)30-6-12-40-2)27(37)31-26-23-17-36(7-5-24(23)32-33-26)41(38,39)21-14-18(28)13-19(29)15-21/h3-4,13-16,30H,5-12,17H2,1-2H3,(H2,31,32,33,37)
InChIKeyHZZOZYSWQLROPY-UHFFFAOYSA-N
MW589.67 g/mol
LogP2.50
Rot. Bonds9

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 16665789) has the molecular formula C27H33F2N7O4S and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID16665789
Molecular FormulaC27H33F2N7O4S
Molecular Weight589.67 g/mol
Exact Mass589.23
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C27H33F2N7O4S/c1-34-8-10-35(11-9-34)20-3-4-22(25(16-20)30-6-12-40-2)27(37)31-26-23-17-36(7-5-24(23)32-33-26)41(38,39)21-14-18(28)13-19(29)15-21/h3-4,13-16,30H,5-12,17H2,1-2H3,(H2,31,32,33,37)
InChIKeyHZZOZYSWQLROPY-UHFFFAOYSA-N
XLogP2.50
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 16665789) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HZZOZYSWQLROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O4S/c1-34-8-10-35(11-9-34)20-3-4-22(25(16-20)30-6-12-40-2)27(37)31-26-23-17-36(7-5-24(23)32-33-26)41(38,39)21-14-18(28)13-19(29)15-21/h3-4,13-16,30H,5-12,17H2,1-2H3,(H2,31,32,33,37).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 589.67 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 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]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 16665789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).