1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C22H18F3N5O3S — CID 155586463

IUPAC1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3S/c1-34-18-9-14(33-17-6-7-27-20-15(17)3-5-19(31)30-20)2-4-16(18)29-21(32)28-13-8-12(10-26-11-13)22(23,24)25/h2,4,6-11H,3,5H2,1H3,(H,27,30,31)(H2,28,29,32)
InChIKeyZWRCUYYQPUGMKC-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.54
Rot. Bonds5

About 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 155586463) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID155586463
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3S/c1-34-18-9-14(33-17-6-7-27-20-15(17)3-5-19(31)30-20)2-4-16(18)29-21(32)28-13-8-12(10-26-11-13)22(23,24)25/h2,4,6-11H,3,5H2,1H3,(H,27,30,31)(H2,28,29,32)
InChIKeyZWRCUYYQPUGMKC-UHFFFAOYSA-N
XLogP5.54
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 155586463) is 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is ZWRCUYYQPUGMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-34-18-9-14(33-17-6-7-27-20-15(17)3-5-19(31)30-20)2-4-16(18)29-21(32)28-13-8-12(10-26-11-13)22(23,24)25/h2,4,6-11H,3,5H2,1H3,(H,27,30,31)(H2,28,29,32).
What are the key properties of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 489.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 155586463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).