2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide

C25H32ClF3N4O4S — CID 155658315

IUPAC2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
SMILESCC(C)CN(c1ccc(C(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1Nc1ccc(Cl)cn1)C1CCOCC1
InChIInChI=1S/C25H32ClF3N4O4S/c1-16(2)15-33(19-9-11-37-12-10-19)21-7-5-17(13-20(21)31-22-8-6-18(26)14-30-22)24(3,4)23(34)32-38(35,36)25(27,28)29/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,30,31)(H,32,34)
InChIKeyJBDOLTXNTKEWIP-UHFFFAOYSA-N
MW577.07 g/mol
LogP5.36
Rot. Bonds9

About 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide

2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide (PubChem CID 155658315) has the molecular formula C25H32ClF3N4O4S and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide.

Molecular Properties

Compound Name2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
PubChem CID155658315
Molecular FormulaC25H32ClF3N4O4S
Molecular Weight577.07 g/mol
Exact Mass576.18
IUPAC Name2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
SMILESCC(C)CN(c1ccc(C(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1Nc1ccc(Cl)cn1)C1CCOCC1
InChIInChI=1S/C25H32ClF3N4O4S/c1-16(2)15-33(19-9-11-37-12-10-19)21-7-5-17(13-20(21)31-22-8-6-18(26)14-30-22)24(3,4)23(34)32-38(35,36)25(27,28)29/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,30,31)(H,32,34)
InChIKeyJBDOLTXNTKEWIP-UHFFFAOYSA-N
XLogP5.36
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
CID 142509428
1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 155658313
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445
1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone
CID 160963735
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate
CID 130331102
2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide
CID 142509438
1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid
CID 160579825
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
CID 135151836
[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448562

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
The IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide (CID 155658315) is 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide.
What is the SMILES notation for 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
The canonical SMILES for 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide is CC(C)CN(c1ccc(C(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1Nc1ccc(Cl)cn1)C1CCOCC1.
What is the InChIKey of 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
The InChIKey is JBDOLTXNTKEWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N4O4S/c1-16(2)15-33(19-9-11-37-12-10-19)21-7-5-17(13-20(21)31-22-8-6-18(26)14-30-22)24(3,4)23(34)32-38(35,36)25(27,28)29/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,30,31)(H,32,34).
What are the key properties of 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide has a molecular weight of 577.07 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide is sourced from PubChem (CID 155658315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).