1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea

C33H30F3N7O2 — CID 58396383

IUPAC1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CN3CCCC3)c3ccccc23)n1
InChIInChI=1S/C33H30F3N7O2/c1-2-29-38-20-39-30(42-29)25-10-7-15-37-31(25)45-28-14-13-26(23-8-3-4-9-24(23)28)40-32(44)41-27-18-22(33(34,35)36)12-11-21(27)19-43-16-5-6-17-43/h3-4,7-15,18,20H,2,5-6,16-17,19H2,1H3,(H2,40,41,44)
InChIKeyBOPBJYYUGDEWJP-UHFFFAOYSA-N
MW613.64 g/mol
LogP7.70
Rot. Bonds8

About 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea

1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 58396383) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID58396383
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CN3CCCC3)c3ccccc23)n1
InChIInChI=1S/C33H30F3N7O2/c1-2-29-38-20-39-30(42-29)25-10-7-15-37-31(25)45-28-14-13-26(23-8-3-4-9-24(23)28)40-32(44)41-27-18-22(33(34,35)36)12-11-21(27)19-43-16-5-6-17-43/h3-4,7-15,18,20H,2,5-6,16-17,19H2,1H3,(H2,40,41,44)
InChIKeyBOPBJYYUGDEWJP-UHFFFAOYSA-N
XLogP7.70
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
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2-(Methylamino)triazine 59
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1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
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Nvp-bbt594
CID 59596344
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
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1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
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CID 122235218
N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[[2-(phenylamino)-4-pyrimidinyl]oxy]-1-naphthalenyl]urea
CID 71547929
4-(6-Methoxy-7-methyl-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
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1-(2-Fluoro-5-(trifluoromethyl)phenyl)-3-(4-(2-methyl-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy)naphthalen-1-yl)urea
CID 44134086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea (CID 58396383) is 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea is CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CN3CCCC3)c3ccccc23)n1.
What is the InChIKey of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BOPBJYYUGDEWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-2-29-38-20-39-30(42-29)25-10-7-15-37-31(25)45-28-14-13-26(23-8-3-4-9-24(23)28)40-32(44)41-27-18-22(33(34,35)36)12-11-21(27)19-43-16-5-6-17-43/h3-4,7-15,18,20H,2,5-6,16-17,19H2,1H3,(H2,40,41,44).
What are the key properties of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?
1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 613.64 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).