N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide

C26H28N6O3S — CID 53019338

IUPACN-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
SMILESCc1nc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)cn1C
InChIInChI=1S/C26H28N6O3S/c1-19-27-25(18-29(19)2)36(34,35)31-15-14-24-22(16-31)23(28-30(24)3)17-32(21-12-8-5-9-13-21)26(33)20-10-6-4-7-11-20/h4-13,18H,14-17H2,1-3H3
InChIKeyBWBDXPSBXNLMLK-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.06
Rot. Bonds6

About N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide

N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide (PubChem CID 53019338) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound NameN-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
PubChem CID53019338
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC NameN-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
SMILESCc1nc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)cn1C
InChIInChI=1S/C26H28N6O3S/c1-19-27-25(18-29(19)2)36(34,35)31-15-14-24-22(16-31)23(28-30(24)3)17-32(21-12-8-5-9-13-21)26(33)20-10-6-4-7-11-20/h4-13,18H,14-17H2,1-3H3
InChIKeyBWBDXPSBXNLMLK-UHFFFAOYSA-N
XLogP3.06
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
The IUPAC name of N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide (CID 53019338) is N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide is Cc1nc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)cn1C.
What is the InChIKey of N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
The InChIKey is BWBDXPSBXNLMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-19-27-25(18-29(19)2)36(34,35)31-15-14-24-22(16-31)23(28-30(24)3)17-32(21-12-8-5-9-13-21)26(33)20-10-6-4-7-11-20/h4-13,18H,14-17H2,1-3H3.
What are the key properties of N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide has a molecular weight of 504.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 53019338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).