(E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide

C47H30F12N8O4S — CID 130197525

IUPAC(E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide
SMILESN#Cc1cc(C2CCN(S(=O)(=O)c3ccc(/C(=C\c4ccnc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)C(N)=O)cc3)C2)ccc1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C47H30F12N8O4S/c48-44(49,50)30-14-27(15-31(18-30)45(51,52)53)42-63-10-7-34(65-42)20-38(40(61)68)24-1-4-36(5-2-24)72(70,71)67-12-9-26(23-67)25-3-6-37(29(13-25)22-60)39(41(62)69)21-35-8-11-64-43(66-35)28-16-32(46(54,55)56)19-33(17-28)47(57,58)59/h1-8,10-11,13-21,26H,9,12,23H2,(H2,61,68)(H2,62,69)/b38-20+,39-21+
InChIKeyDWZNYWSQXKQJAN-DAGCGWHASA-N
MW1030.85 g/mol
LogP9.78
Rot. Bonds11

About (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide

(E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide (PubChem CID 130197525) has the molecular formula C47H30F12N8O4S and a molecular weight of 1030.85 g/mol. Its IUPAC name is (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide
PubChem CID130197525
Molecular FormulaC47H30F12N8O4S
Molecular Weight1030.85 g/mol
Exact Mass1030.19
IUPAC Name(E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide
SMILESN#Cc1cc(C2CCN(S(=O)(=O)c3ccc(/C(=C\c4ccnc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)C(N)=O)cc3)C2)ccc1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C47H30F12N8O4S/c48-44(49,50)30-14-27(15-31(18-30)45(51,52)53)42-63-10-7-34(65-42)20-38(40(61)68)24-1-4-36(5-2-24)72(70,71)67-12-9-26(23-67)25-3-6-37(29(13-25)22-60)39(41(62)69)21-35-8-11-64-43(66-35)28-16-32(46(54,55)56)19-33(17-28)47(57,58)59/h1-8,10-11,13-21,26H,9,12,23H2,(H2,61,68)(H2,62,69)/b38-20+,39-21+
InChIKeyDWZNYWSQXKQJAN-DAGCGWHASA-N
XLogP9.78
TPSA198.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.85
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide (CID 130197525) is (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide is N#Cc1cc(C2CCN(S(=O)(=O)c3ccc(/C(=C\c4ccnc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)C(N)=O)cc3)C2)ccc1/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O.
What is the InChIKey of (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide?
The InChIKey is DWZNYWSQXKQJAN-DAGCGWHASA-N. The full InChI is InChI=1S/C47H30F12N8O4S/c48-44(49,50)30-14-27(15-31(18-30)45(51,52)53)42-63-10-7-34(65-42)20-38(40(61)68)24-1-4-36(5-2-24)72(70,71)67-12-9-26(23-67)25-3-6-37(29(13-25)22-60)39(41(62)69)21-35-8-11-64-43(66-35)28-16-32(46(54,55)56)19-33(17-28)47(57,58)59/h1-8,10-11,13-21,26H,9,12,23H2,(H2,61,68)(H2,62,69)/b38-20+,39-21+.
What are the key properties of (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide?
(E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide has a molecular weight of 1030.85 g/mol, XLogP of 9.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[3-[4-[(E)-3-amino-1-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-oxoprop-1-en-2-yl]-3-cyanophenyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 130197525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).