2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine

C22H24FN3O3S — CID 90699608

IUPAC2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(C)(C)C)nc2)cc(F)c1N(C)S(=O)O
InChIInChI=1S/C22H24FN3O3S/c1-6-17-11-16(12-18(23)21(17)26(5)30(28)29)14-25-20(27)10-8-15-7-9-19(24-13-15)22(2,3)4/h1,7-13H,14H2,2-5H3,(H,25,27)(H,28,29)
InChIKeyYLXNAMAMPSRZPT-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.40
Rot. Bonds6

About 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine

2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine (PubChem CID 90699608) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine
PubChem CID90699608
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(C)(C)C)nc2)cc(F)c1N(C)S(=O)O
InChIInChI=1S/C22H24FN3O3S/c1-6-17-11-16(12-18(23)21(17)26(5)30(28)29)14-25-20(27)10-8-15-7-9-19(24-13-15)22(2,3)4/h1,7-13H,14H2,2-5H3,(H,25,27)(H,28,29)
InChIKeyYLXNAMAMPSRZPT-UHFFFAOYSA-N
XLogP3.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598198
(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 143617567
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24849542
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24992513
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74381751

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine?
The IUPAC name of 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine (CID 90699608) is 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine.
What is the SMILES notation for 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine?
The canonical SMILES for 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine is C#Cc1cc(CNC(=O)C=Cc2ccc(C(C)(C)C)nc2)cc(F)c1N(C)S(=O)O.
What is the InChIKey of 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine?
The InChIKey is YLXNAMAMPSRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-6-17-11-16(12-18(23)21(17)26(5)30(28)29)14-25-20(27)10-8-15-7-9-19(24-13-15)22(2,3)4/h1,7-13H,14H2,2-5H3,(H,25,27)(H,28,29).
What are the key properties of 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine?
2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine has a molecular weight of 429.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine is sourced from PubChem (CID 90699608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).