2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide

C24H31ClF3N5O4S — CID 142509428

IUPAC2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
SMILESCC(C)CN(c1ncc(C(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1Nc1ccc(Cl)cn1)C1CCOCC1
InChIInChI=1S/C24H31ClF3N5O4S/c1-15(2)14-33(18-7-9-37-10-8-18)21-19(31-20-6-5-17(25)13-29-20)11-16(12-30-21)23(3,4)22(34)32-38(35,36)24(26,27)28/h5-6,11-13,15,18H,7-10,14H2,1-4H3,(H,29,31)(H,32,34)
InChIKeyDEUAMWYOZNSCPS-UHFFFAOYSA-N
MW578.06 g/mol
LogP4.76
Rot. Bonds9

About 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide

2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide (PubChem CID 142509428) has the molecular formula C24H31ClF3N5O4S and a molecular weight of 578.06 g/mol. Its IUPAC name is 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide.

Molecular Properties

Compound Name2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
PubChem CID142509428
Molecular FormulaC24H31ClF3N5O4S
Molecular Weight578.06 g/mol
Exact Mass577.17
IUPAC Name2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
SMILESCC(C)CN(c1ncc(C(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1Nc1ccc(Cl)cn1)C1CCOCC1
InChIInChI=1S/C24H31ClF3N5O4S/c1-15(2)14-33(18-7-9-37-10-8-18)21-19(31-20-6-5-17(25)13-29-20)11-16(12-30-21)23(3,4)22(34)32-38(35,36)24(26,27)28/h5-6,11-13,15,18H,7-10,14H2,1-4H3,(H,29,31)(H,32,34)
InChIKeyDEUAMWYOZNSCPS-UHFFFAOYSA-N
XLogP4.76
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.06
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide with MolForge

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Related Compounds

2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
CID 155658315
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445
(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
CID 135151836
1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 155658313
1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone
CID 160963735
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
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
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
CID 160515772
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
1-[1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropyl]ethanone
CID 157158321
methyl (3R)-3-[4-methyl-4-[2-methylpropyl(oxan-4-yl)amino]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexa-1,5-dien-1-yl]butanoate
CID 146833024

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
The IUPAC name of 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide (CID 142509428) is 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide.
What is the SMILES notation for 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
The canonical SMILES for 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide is CC(C)CN(c1ncc(C(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1Nc1ccc(Cl)cn1)C1CCOCC1.
What is the InChIKey of 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
The InChIKey is DEUAMWYOZNSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF3N5O4S/c1-15(2)14-33(18-7-9-37-10-8-18)21-19(31-20-6-5-17(25)13-29-20)11-16(12-30-21)23(3,4)22(34)32-38(35,36)24(26,27)28/h5-6,11-13,15,18H,7-10,14H2,1-4H3,(H,29,31)(H,32,34).
What are the key properties of 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide?
2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide has a molecular weight of 578.06 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide is sourced from PubChem (CID 142509428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).