(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C24H24F4N4O4S — CID 87573643

IUPAC(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2N2CCC(OC)C2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C24H24F4N4O4S/c1-4-16-11-15(12-19(25)22(16)31-37(3,34)35)13-29-21(33)8-6-17-5-7-20(24(26,27)28)30-23(17)32-10-9-18(14-32)36-2/h1,5-8,11-12,18,31H,9-10,13-14H2,2-3H3,(H,29,33)/b8-6-
InChIKeyPBLLZPCFWSLJGJ-VURMDHGXSA-N
MW540.54 g/mol
LogP3.15
Rot. Bonds8

About (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 87573643) has the molecular formula C24H24F4N4O4S and a molecular weight of 540.54 g/mol. Its IUPAC name is (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID87573643
Molecular FormulaC24H24F4N4O4S
Molecular Weight540.54 g/mol
Exact Mass540.15
IUPAC Name(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2N2CCC(OC)C2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C24H24F4N4O4S/c1-4-16-11-15(12-19(25)22(16)31-37(3,34)35)13-29-21(33)8-6-17-5-7-20(24(26,27)28)30-23(17)32-10-9-18(14-32)36-2/h1,5-8,11-12,18,31H,9-10,13-14H2,2-3H3,(H,29,33)/b8-6-
InChIKeyPBLLZPCFWSLJGJ-VURMDHGXSA-N
XLogP3.15
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 87573643) is (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2N2CCC(OC)C2)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is PBLLZPCFWSLJGJ-VURMDHGXSA-N. The full InChI is InChI=1S/C24H24F4N4O4S/c1-4-16-11-15(12-19(25)22(16)31-37(3,34)35)13-29-21(33)8-6-17-5-7-20(24(26,27)28)30-23(17)32-10-9-18(14-32)36-2/h1,5-8,11-12,18,31H,9-10,13-14H2,2-3H3,(H,29,33)/b8-6-.
What are the key properties of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 540.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 87573643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).