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

C28H31F3N6O2 — CID 143691263

IUPACethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea
SMILESCC.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(OC5CCNCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H25F3N6O2.C2H6/c1-35-23-15-31-13-20(21(23)14-32-35)16-2-4-17(5-3-16)33-25(36)34-18-6-7-24(22(12-18)26(27,28)29)37-19-8-10-30-11-9-19;1-2/h2-7,12-15,19,30H,8-11H2,1H3,(H2,33,34,36);1-2H3
InChIKeyNAKBVWBLMGFGNX-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.46
Rot. Bonds5

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

ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 143691263) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Nameethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea
PubChem CID143691263
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Nameethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea
SMILESCC.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(OC5CCNCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H25F3N6O2.C2H6/c1-35-23-15-31-13-20(21(23)14-32-35)16-2-4-17(5-3-16)33-25(36)34-18-6-7-24(22(12-18)26(27,28)29)37-19-8-10-30-11-9-19;1-2/h2-7,12-15,19,30H,8-11H2,1H3,(H2,33,34,36);1-2H3
InChIKeyNAKBVWBLMGFGNX-UHFFFAOYSA-N
XLogP6.46
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.46
H-Bond Donors ≤ 53
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
US10435405, Example 43
CID 134327883
1-(2-Ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377733
1-[[2-(2,2-difluoroethoxy)phenyl]methyl]-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536045
US9884048, Example 56
CID 121416619
1-Phenyl-3-[3-[7-(piperidin-2-ylmethoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]urea
CID 44528867
1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
CID 44528931

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea (CID 143691263) is ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-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-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea is CC.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(OC5CCNCC5)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-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NAKBVWBLMGFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2.C2H6/c1-35-23-15-31-13-20(21(23)14-32-35)16-2-4-17(5-3-16)33-25(36)34-18-6-7-24(22(12-18)26(27,28)29)37-19-8-10-30-11-9-19;1-2/h2-7,12-15,19,30H,8-11H2,1H3,(H2,33,34,36);1-2H3.
What are the key properties of ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea?
ethane;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.59 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 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-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143691263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).