ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea

C28H30F3N5O3 — CID 143691265

IUPACethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea
SMILESCC.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(OC5CCOCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H24F3N5O3.C2H6/c1-34-23-15-30-13-20(21(23)14-31-34)16-2-4-17(5-3-16)32-25(35)33-18-6-7-24(22(12-18)26(27,28)29)37-19-8-10-36-11-9-19;1-2/h2-7,12-15,19H,8-11H2,1H3,(H2,32,33,35);1-2H3
InChIKeyYWNUKHXCYWUPHT-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.88
Rot. Bonds5

About ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea

ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea (PubChem CID 143691265) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Nameethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea
PubChem CID143691265
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Nameethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea
SMILESCC.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(OC5CCOCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H24F3N5O3.C2H6/c1-34-23-15-30-13-20(21(23)14-31-34)16-2-4-17(5-3-16)32-25(35)33-18-6-7-24(22(12-18)26(27,28)29)37-19-8-10-36-11-9-19;1-2/h2-7,12-15,19H,8-11H2,1H3,(H2,32,33,35);1-2H3
InChIKeyYWNUKHXCYWUPHT-UHFFFAOYSA-N
XLogP6.88
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45486665
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 45486696
1-[3-Cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
CID 20791410
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 22179477
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-methylurea
CID 22179674
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960128
1-[3-[7-(2-Aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
CID 44528952
2,2-difluoro-N-[(1R,2S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]oxy-3-methyl-1-phenylbutan-2-yl]propanamide
CID 145965716
US9637486, Example 9
CID 122636466
US9637486, Example 4
CID 122636480
US10435405, Example 51
CID 134327982
[4-[5-(2,5-difluoro-3-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 139296541

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea (CID 143691265) is ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea is CC.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(OC5CCOCC5)c(C(F)(F)F)c4)cc3)cncc21.
What is the InChIKey of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YWNUKHXCYWUPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3.C2H6/c1-34-23-15-30-13-20(21(23)14-31-34)16-2-4-17(5-3-16)32-25(35)33-18-6-7-24(22(12-18)26(27,28)29)37-19-8-10-36-11-9-19;1-2/h2-7,12-15,19H,8-11H2,1H3,(H2,32,33,35);1-2H3.
What are the key properties of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea?
ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 541.57 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143691265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).