(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide

C25H18F8N4O3S — CID 130177060

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C25H18F8N4O3S/c26-23(27)6-8-37(13-23)41(39,40)19-3-1-14(2-4-19)20(21(34)38)12-18-5-7-35-22(36-18)15-9-16(24(28,29)30)11-17(10-15)25(31,32)33/h1-5,7,9-12H,6,8,13H2,(H2,34,38)/b20-12+
InChIKeyABDWBMZGUSLNRA-UDWIEESQSA-N
MW606.50 g/mol
LogP5.24
Rot. Bonds6

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130177060) has the molecular formula C25H18F8N4O3S and a molecular weight of 606.50 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID130177060
Molecular FormulaC25H18F8N4O3S
Molecular Weight606.50 g/mol
Exact Mass606.10
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C25H18F8N4O3S/c26-23(27)6-8-37(13-23)41(39,40)19-3-1-14(2-4-19)20(21(34)38)12-18-5-7-35-22(36-18)15-9-16(24(28,29)30)11-17(10-15)25(31,32)33/h1-5,7,9-12H,6,8,13H2,(H2,34,38)/b20-12+
InChIKeyABDWBMZGUSLNRA-UDWIEESQSA-N
XLogP5.24
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 130177060) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is ABDWBMZGUSLNRA-UDWIEESQSA-N. The full InChI is InChI=1S/C25H18F8N4O3S/c26-23(27)6-8-37(13-23)41(39,40)19-3-1-14(2-4-19)20(21(34)38)12-18-5-7-35-22(36-18)15-9-16(24(28,29)30)11-17(10-15)25(31,32)33/h1-5,7,9-12H,6,8,13H2,(H2,34,38)/b20-12+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 606.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130177060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).