1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea

C18H14Cl2F3N5O — CID 156772625

IUPAC1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)ncc2Cl)cnc2ccc(Cl)nc12
InChIInChI=1S/C18H14Cl2F3N5O/c1-8(2)15-12(7-24-10-3-4-14(20)28-16(10)15)27-17(29)26-11-5-13(18(21,22)23)25-6-9(11)19/h3-8H,1-2H3,(H2,25,26,27,29)
InChIKeyXEOSATQEEFZRIN-UHFFFAOYSA-N
MW444.24 g/mol
LogP6.12
Rot. Bonds3

About 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea

1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 156772625) has the molecular formula C18H14Cl2F3N5O and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID156772625
Molecular FormulaC18H14Cl2F3N5O
Molecular Weight444.24 g/mol
Exact Mass443.05
IUPAC Name1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)ncc2Cl)cnc2ccc(Cl)nc12
InChIInChI=1S/C18H14Cl2F3N5O/c1-8(2)15-12(7-24-10-3-4-14(20)28-16(10)15)27-17(29)26-11-5-13(18(21,22)23)25-6-9(11)19/h3-8H,1-2H3,(H2,25,26,27,29)
InChIKeyXEOSATQEEFZRIN-UHFFFAOYSA-N
XLogP6.12
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea (CID 156772625) is 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea is CC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)ncc2Cl)cnc2ccc(Cl)nc12.
What is the InChIKey of 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is XEOSATQEEFZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O/c1-8(2)15-12(7-24-10-3-4-14(20)28-16(10)15)27-17(29)26-11-5-13(18(21,22)23)25-6-9(11)19/h3-8H,1-2H3,(H2,25,26,27,29).
What are the key properties of 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea?
1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 444.24 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 156772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).