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XXKCHQCFJFUPEX-UHFFFAOYSA-N

C24H21F3N4O3 — CID 118234021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)ccc1F
InChIInChI=1S/C24H21F3N4O3/c1-24(26,27)19-12-16(6-9-20(19)25)30-23(33)29-15-4-7-17(8-5-15)34-18-10-11-28-21(13-18)31-22(32)14-2-3-14/h4-14H,2-3H2,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyXXKCHQCFJFUPEX-UHFFFAOYSA-N
MW470.45 g/mol
LogP6.12
Rot. Bonds7

About XXKCHQCFJFUPEX-UHFFFAOYSA-N

XXKCHQCFJFUPEX-UHFFFAOYSA-N (PubChem CID 118234021) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameXXKCHQCFJFUPEX-UHFFFAOYSA-N
PubChem CID118234021
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC NameN-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)ccc1F
InChIInChI=1S/C24H21F3N4O3/c1-24(26,27)19-12-16(6-9-20(19)25)30-23(33)29-15-4-7-17(8-5-15)34-18-10-11-28-21(13-18)31-22(32)14-2-3-14/h4-14H,2-3H2,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyXXKCHQCFJFUPEX-UHFFFAOYSA-N
XLogP6.12
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of XXKCHQCFJFUPEX-UHFFFAOYSA-N?
The IUPAC name of XXKCHQCFJFUPEX-UHFFFAOYSA-N (CID 118234021) is N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for XXKCHQCFJFUPEX-UHFFFAOYSA-N?
The canonical SMILES for XXKCHQCFJFUPEX-UHFFFAOYSA-N is CC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)ccc1F.
What is the InChIKey of XXKCHQCFJFUPEX-UHFFFAOYSA-N?
The InChIKey is XXKCHQCFJFUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-24(26,27)19-12-16(6-9-20(19)25)30-23(33)29-15-4-7-17(8-5-15)34-18-10-11-28-21(13-18)31-22(32)14-2-3-14/h4-14H,2-3H2,1H3,(H,28,31,32)(H2,29,30,33).
What are the key properties of XXKCHQCFJFUPEX-UHFFFAOYSA-N?
XXKCHQCFJFUPEX-UHFFFAOYSA-N has a molecular weight of 470.45 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for XXKCHQCFJFUPEX-UHFFFAOYSA-N is sourced from PubChem (CID 118234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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