tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate

C26H25ClF3N5O6S — CID 66648935

IUPACtert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C26H25ClF3N5O6S/c1-14-5-6-17(11-18(14)26(28,29)30)42(39,40)35-19-10-16(27)12-32-22(19)23(37)15-7-8-31-20(9-15)34-21(36)13-33-24(38)41-25(2,3)4/h5-12,35H,13H2,1-4H3,(H,33,38)(H,31,34,36)
InChIKeyLDJOKUYIJXMMHY-UHFFFAOYSA-N
MW628.03 g/mol
LogP4.95
Rot. Bonds8

About tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 66648935) has the molecular formula C26H25ClF3N5O6S and a molecular weight of 628.03 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
PubChem CID66648935
Molecular FormulaC26H25ClF3N5O6S
Molecular Weight628.03 g/mol
Exact Mass627.12
IUPAC Nametert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C26H25ClF3N5O6S/c1-14-5-6-17(11-18(14)26(28,29)30)42(39,40)35-19-10-16(27)12-32-22(19)23(37)15-7-8-31-20(9-15)34-21(36)13-33-24(38)41-25(2,3)4/h5-12,35H,13H2,1-4H3,(H,33,38)(H,31,34,36)
InChIKeyLDJOKUYIJXMMHY-UHFFFAOYSA-N
XLogP4.95
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.03
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate (CID 66648935) is tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate is Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The InChIKey is LDJOKUYIJXMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O6S/c1-14-5-6-17(11-18(14)26(28,29)30)42(39,40)35-19-10-16(27)12-32-22(19)23(37)15-7-8-31-20(9-15)34-21(36)13-33-24(38)41-25(2,3)4/h5-12,35H,13H2,1-4H3,(H,33,38)(H,31,34,36).
What are the key properties of tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 628.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 66648935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).