N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

C23H27F2N5O2S — CID 178080975

IUPACN-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESCN=S1(/C=C/C(NC(=O)c2cnc(C(C)(F)F)nc2Oc2ccccc2)C2CC2)=NCCC1
InChIInChI=1S/C23H27F2N5O2S/c1-23(24,25)22-27-15-18(21(30-22)32-17-7-4-3-5-8-17)20(31)29-19(16-9-10-16)11-14-33(26-2)13-6-12-28-33/h3-5,7-8,11,14-16,19H,6,9-10,12-13H2,1-2H3,(H,29,31)/b14-11+
InChIKeyUCFNWVBCWFZXLD-SDNWHVSQSA-N
MW475.57 g/mol
LogP4.96
Rot. Bonds8

About N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (PubChem CID 178080975) has the molecular formula C23H27F2N5O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
PubChem CID178080975
Molecular FormulaC23H27F2N5O2S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC NameN-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESCN=S1(/C=C/C(NC(=O)c2cnc(C(C)(F)F)nc2Oc2ccccc2)C2CC2)=NCCC1
InChIInChI=1S/C23H27F2N5O2S/c1-23(24,25)22-27-15-18(21(30-22)32-17-7-4-3-5-8-17)20(31)29-19(16-9-10-16)11-14-33(26-2)13-6-12-28-33/h3-5,7-8,11,14-16,19H,6,9-10,12-13H2,1-2H3,(H,29,31)/b14-11+
InChIKeyUCFNWVBCWFZXLD-SDNWHVSQSA-N
XLogP4.96
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (CID 178080975) is N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is CN=S1(/C=C/C(NC(=O)c2cnc(C(C)(F)F)nc2Oc2ccccc2)C2CC2)=NCCC1.
What is the InChIKey of N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is UCFNWVBCWFZXLD-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H27F2N5O2S/c1-23(24,25)22-27-15-18(21(30-22)32-17-7-4-3-5-8-17)20(31)29-19(16-9-10-16)11-14-33(26-2)13-6-12-28-33/h3-5,7-8,11,14-16,19H,6,9-10,12-13H2,1-2H3,(H,29,31)/b14-11+.
What are the key properties of N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 178080975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).