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

C29H29FN4O3S — CID 53019318

IUPACN-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4F)c4ccccc4)nn3C)C2)c(C)c1
InChIInChI=1S/C29H29FN4O3S/c1-20-13-14-28(21(2)17-20)38(36,37)33-16-15-27-24(18-33)26(31-32(27)3)19-34(22-9-5-4-6-10-22)29(35)23-11-7-8-12-25(23)30/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyNKONGBUBDUHRKB-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.77
Rot. Bonds6

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

N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide (PubChem CID 53019318) has the molecular formula C29H29FN4O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide.

Molecular Properties

Compound NameN-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
PubChem CID53019318
Molecular FormulaC29H29FN4O3S
Molecular Weight532.64 g/mol
Exact Mass532.19
IUPAC NameN-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4F)c4ccccc4)nn3C)C2)c(C)c1
InChIInChI=1S/C29H29FN4O3S/c1-20-13-14-28(21(2)17-20)38(36,37)33-16-15-27-24(18-33)26(31-32(27)3)19-34(22-9-5-4-6-10-22)29(35)23-11-7-8-12-25(23)30/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyNKONGBUBDUHRKB-UHFFFAOYSA-N
XLogP4.77
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-chlorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
CID 53019310
N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019361
N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide
CID 53019302
4-fluoro-N-[[5-(3-fluorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019244
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
N-[[5-(3-chlorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019373
N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide
CID 53019358
4-fluoro-N-[[5-(3-methoxyphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019231
N-[[1-methyl-5-[4-(2-methylpropyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylacetamide
CID 53019199
3-[(N-(4-fluorobenzoyl)anilino)methyl]-N,1-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 46391559
3-[(N-(2-chlorobenzoyl)anilino)methyl]-1-methyl-N-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 50834978
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-N-phenylacetamide
CID 8787728

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide?
The IUPAC name of N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide (CID 53019318) is N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide.
What is the SMILES notation for N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide?
The canonical SMILES for N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide is Cc1ccc(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4F)c4ccccc4)nn3C)C2)c(C)c1.
What is the InChIKey of N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide?
The InChIKey is NKONGBUBDUHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3S/c1-20-13-14-28(21(2)17-20)38(36,37)33-16-15-27-24(18-33)26(31-32(27)3)19-34(22-9-5-4-6-10-22)29(35)23-11-7-8-12-25(23)30/h4-14,17H,15-16,18-19H2,1-3H3.
What are the key properties of N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide?
N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide has a molecular weight of 532.64 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide is sourced from PubChem (CID 53019318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).