N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C25H22ClF3N4O3 — CID 123963445

IUPACN-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(CCC(=O)Nc2cc(F)cc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl
InChIInChI=1S/C25H22ClF3N4O3/c1-25(28,29)19-8-14(2-6-20(19)26)3-7-22(34)32-17-9-16(27)10-18(11-17)36-23-12-21(30-13-31-23)33-24(35)15-4-5-15/h2,6,8-13,15H,3-5,7H2,1H3,(H,32,34)(H,30,31,33,35)
InChIKeyQUJDYVPEUXUUHN-UHFFFAOYSA-N
MW518.92 g/mol
LogP6.09
Rot. Bonds9

About N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 123963445) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID123963445
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC NameN-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(CCC(=O)Nc2cc(F)cc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl
InChIInChI=1S/C25H22ClF3N4O3/c1-25(28,29)19-8-14(2-6-20(19)26)3-7-22(34)32-17-9-16(27)10-18(11-17)36-23-12-21(30-13-31-23)33-24(35)15-4-5-15/h2,6,8-13,15H,3-5,7H2,1H3,(H,32,34)(H,30,31,33,35)
InChIKeyQUJDYVPEUXUUHN-UHFFFAOYSA-N
XLogP6.09
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 123963445) is N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is CC(F)(F)c1cc(CCC(=O)Nc2cc(F)cc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl.
What is the InChIKey of N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is QUJDYVPEUXUUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-25(28,29)19-8-14(2-6-20(19)26)3-7-22(34)32-17-9-16(27)10-18(11-17)36-23-12-21(30-13-31-23)33-24(35)15-4-5-15/h2,6,8-13,15H,3-5,7H2,1H3,(H,32,34)(H,30,31,33,35).
What are the key properties of N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 518.92 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123963445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).