CID 176694441

C26H35BF2N4O4S — CID 176694441

IUPAC—
SMILES[B]C1=CNC(C)(N2CCCC(F)(F)CC2)C(C(=O)Nc2cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c2)=C1C
InChIInChI=1S/C26H35BF2N4O4S/c1-17-20(27)16-30-25(5,33-13-8-11-26(28,29)12-14-33)21(17)22(34)31-18-9-7-10-19(15-18)38(6,36)32-23(35)37-24(2,3)4/h7,9-10,15-16,30H,8,11-14H2,1-6H3,(H,31,34)
InChIKeyNNFKJGUCJNYLHT-UHFFFAOYSA-N
MW548.47 g/mol
LogP4.78
Rot. Bonds4

About CID 176694441

CID 176694441 (PubChem CID 176694441) has the molecular formula C26H35BF2N4O4S and a molecular weight of 548.47 g/mol.

Molecular Properties

Compound NameCID 176694441
PubChem CID176694441
Molecular FormulaC26H35BF2N4O4S
Molecular Weight548.47 g/mol
Exact Mass548.24
IUPAC Name—
SMILES[B]C1=CNC(C)(N2CCCC(F)(F)CC2)C(C(=O)Nc2cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c2)=C1C
InChIInChI=1S/C26H35BF2N4O4S/c1-17-20(27)16-30-25(5,33-13-8-11-26(28,29)12-14-33)21(17)22(34)31-18-9-7-10-19(15-18)38(6,36)32-23(35)37-24(2,3)4/h7,9-10,15-16,30H,8,11-14H2,1-6H3,(H,31,34)
InChIKeyNNFKJGUCJNYLHT-UHFFFAOYSA-N
XLogP4.78
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124923
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124053
tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 176746769
tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124950
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(5-fluoro-2-pyridinyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124361
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124887
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124866
tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
CID 169123803
tert-butyl N-[2-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-pyridin-2-ylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
CID 176746755
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324

Frequently Asked Questions

What is the IUPAC name of CID 176694441?
The IUPAC name of CID 176694441 (CID 176694441) is not available.
What is the SMILES notation for CID 176694441?
The canonical SMILES for CID 176694441 is [B]C1=CNC(C)(N2CCCC(F)(F)CC2)C(C(=O)Nc2cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c2)=C1C.
What is the InChIKey of CID 176694441?
The InChIKey is NNFKJGUCJNYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BF2N4O4S/c1-17-20(27)16-30-25(5,33-13-8-11-26(28,29)12-14-33)21(17)22(34)31-18-9-7-10-19(15-18)38(6,36)32-23(35)37-24(2,3)4/h7,9-10,15-16,30H,8,11-14H2,1-6H3,(H,31,34).
What are the key properties of CID 176694441?
CID 176694441 has a molecular weight of 548.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176694441 is sourced from PubChem (CID 176694441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).