1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea

C42H30ClF3N10O2 — CID 158176971

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3ncc(-c4ccccc4)nc3n2)cc1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2ncc(-c3ccccc3)nc2n1
InChIInChI=1S/C21H13ClF3N5O.C21H17N5O/c22-15-7-6-13(10-14(15)21(23,24)25)27-20(31)30-18-9-8-16-19(29-18)28-17(11-26-16)12-4-2-1-3-5-12;1-14-7-9-16(10-8-14)23-21(27)26-19-12-11-17-20(25-19)24-18(13-22-17)15-5-3-2-4-6-15/h1-11H,(H2,27,28,29,30,31);2-13H,1H3,(H2,23,24,25,26,27)
InChIKeyFYCRVYYRLZKKIH-UHFFFAOYSA-N
MW799.22 g/mol
LogP10.65
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea (PubChem CID 158176971) has the molecular formula C42H30ClF3N10O2 and a molecular weight of 799.22 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
PubChem CID158176971
Molecular FormulaC42H30ClF3N10O2
Molecular Weight799.22 g/mol
Exact Mass798.22
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3ncc(-c4ccccc4)nc3n2)cc1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2ncc(-c3ccccc3)nc2n1
InChIInChI=1S/C21H13ClF3N5O.C21H17N5O/c22-15-7-6-13(10-14(15)21(23,24)25)27-20(31)30-18-9-8-16-19(29-18)28-17(11-26-16)12-4-2-1-3-5-12;1-14-7-9-16(10-8-14)23-21(27)26-19-12-11-17-20(25-19)24-18(13-22-17)15-5-3-2-4-6-15/h1-11H,(H2,27,28,29,30,31);2-13H,1H3,(H2,23,24,25,26,27)
InChIKeyFYCRVYYRLZKKIH-UHFFFAOYSA-N
XLogP10.65
TPSA159.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.22
LogP ≤ 510.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea (CID 158176971) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea is Cc1ccc(NC(=O)Nc2ccc3ncc(-c4ccccc4)nc3n2)cc1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2ncc(-c3ccccc3)nc2n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea?
The InChIKey is FYCRVYYRLZKKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O.C21H17N5O/c22-15-7-6-13(10-14(15)21(23,24)25)27-20(31)30-18-9-8-16-19(29-18)28-17(11-26-16)12-4-2-1-3-5-12;1-14-7-9-16(10-8-14)23-21(27)26-19-12-11-17-20(25-19)24-18(13-22-17)15-5-3-2-4-6-15/h1-11H,(H2,27,28,29,30,31);2-13H,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea has a molecular weight of 799.22 g/mol, XLogP of 10.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea;1-(4-methylphenyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea is sourced from PubChem (CID 158176971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).