2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C23H25F3N4O3S — CID 150893519

IUPAC2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)C(=C)c2ccc(C(F)(F)F)nc2NCCCC)ccc1NS(C)(=O)=O
InChIInChI=1S/C23H25F3N4O3S/c1-5-7-12-27-21-18(9-11-20(29-21)23(24,25)26)15(3)22(31)28-14-16-8-10-19(17(6-2)13-16)30-34(4,32)33/h2,8-11,13,30H,3,5,7,12,14H2,1,4H3,(H,27,29)(H,28,31)
InChIKeyKYMXZYCESAEBSF-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.99
Rot. Bonds10

About 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 150893519) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID150893519
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)C(=C)c2ccc(C(F)(F)F)nc2NCCCC)ccc1NS(C)(=O)=O
InChIInChI=1S/C23H25F3N4O3S/c1-5-7-12-27-21-18(9-11-20(29-21)23(24,25)26)15(3)22(31)28-14-16-8-10-19(17(6-2)13-16)30-34(4,32)33/h2,8-11,13,30H,3,5,7,12,14H2,1,4H3,(H,27,29)(H,28,31)
InChIKeyKYMXZYCESAEBSF-UHFFFAOYSA-N
XLogP3.99
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485016
2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485011
2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide
CID 151819137
2-(hexylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869081
3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 68785542
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
2-(2-butoxyethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876203
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68781648
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 59598267
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-chloro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 150282996

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 150893519) is 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is C#Cc1cc(CNC(=O)C(=C)c2ccc(C(F)(F)F)nc2NCCCC)ccc1NS(C)(=O)=O.
What is the InChIKey of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is KYMXZYCESAEBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-5-7-12-27-21-18(9-11-20(29-21)23(24,25)26)15(3)22(31)28-14-16-8-10-19(17(6-2)13-16)30-34(4,32)33/h2,8-11,13,30H,3,5,7,12,14H2,1,4H3,(H,27,29)(H,28,31).
What are the key properties of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 494.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 150893519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).