N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C26H24F3N3O3 — CID 158957963

IUPACN-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(F)c(C(C)(F)F)c1
InChIInChI=1S/C26H24F3N3O3/c1-15-9-20(35-24-13-23(30-14-31-24)32-25(34)17-4-5-17)7-6-18(15)12-19(33)10-16-3-8-22(27)21(11-16)26(2,28)29/h3,6-9,11,13-14,17H,4-5,10,12H2,1-2H3,(H,30,31,32,34)
InChIKeyJMGGHRRXADZYSL-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.53
Rot. Bonds9

About N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 158957963) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID158957963
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC NameN-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(F)c(C(C)(F)F)c1
InChIInChI=1S/C26H24F3N3O3/c1-15-9-20(35-24-13-23(30-14-31-24)32-25(34)17-4-5-17)7-6-18(15)12-19(33)10-16-3-8-22(27)21(11-16)26(2,28)29/h3,6-9,11,13-14,17H,4-5,10,12H2,1-2H3,(H,30,31,32,34)
InChIKeyJMGGHRRXADZYSL-UHFFFAOYSA-N
XLogP5.53
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 153057964
N-[6-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 147478703
N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 90020675
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
N-[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158668032
N-[4-[4-[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 152963716
N-[4-[3-fluoro-4-[3-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 147855444
N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 134409023
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
N-[4-[4-[3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-oxopropyl]-2-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 146772421
N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158140478
N-[6-(5-amino-2-fluorophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231297

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 158957963) is N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(F)c(C(C)(F)F)c1.
What is the InChIKey of N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is JMGGHRRXADZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-15-9-20(35-24-13-23(30-14-31-24)32-25(34)17-4-5-17)7-6-18(15)12-19(33)10-16-3-8-22(27)21(11-16)26(2,28)29/h3,6-9,11,13-14,17H,4-5,10,12H2,1-2H3,(H,30,31,32,34).
What are the key properties of N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 483.49 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158957963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).