1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea

C26H22F3N7O3 — CID 151389190

IUPAC1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-n2ccc(C(F)(F)F)n2)c(-c2cncc(-c3cc(C#N)c(OC)c(OC)c3)c2)cn1
InChIInChI=1S/C26H22F3N7O3/c1-4-32-25(37)34-23-10-20(36-6-5-22(35-36)26(27,28)29)19(14-33-23)18-8-17(12-31-13-18)15-7-16(11-30)24(39-3)21(9-15)38-2/h5-10,12-14H,4H2,1-3H3,(H2,32,33,34,37)
InChIKeyOUBNJCBVQPGRCR-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.05
Rot. Bonds7

About 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea

1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 151389190) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea
PubChem CID151389190
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Name1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-n2ccc(C(F)(F)F)n2)c(-c2cncc(-c3cc(C#N)c(OC)c(OC)c3)c2)cn1
InChIInChI=1S/C26H22F3N7O3/c1-4-32-25(37)34-23-10-20(36-6-5-22(35-36)26(27,28)29)19(14-33-23)18-8-17(12-31-13-18)15-7-16(11-30)24(39-3)21(9-15)38-2/h5-10,12-14H,4H2,1-3H3,(H2,32,33,34,37)
InChIKeyOUBNJCBVQPGRCR-UHFFFAOYSA-N
XLogP5.05
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 62705859
1-ethyl-3-[5-[5-[5-(1-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 67290564
1-[5-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057605
1-ethyl-3-[5-[5-(hydrazinecarbonyl)-3-pyridinyl]-4-morpholin-4-yl-2-pyridinyl]urea
CID 123264453
4-amino-N-ethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 63358810
cyclohexyl N-[[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 142704996
methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-methoxypyridine-3-carboxylate
CID 67288603
ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
CID 67057296
1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 68641297
1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 68640439
N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide
CID 161409810
5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 68646561

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea (CID 151389190) is 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-n2ccc(C(F)(F)F)n2)c(-c2cncc(-c3cc(C#N)c(OC)c(OC)c3)c2)cn1.
What is the InChIKey of 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea?
The InChIKey is OUBNJCBVQPGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-4-32-25(37)34-23-10-20(36-6-5-22(35-36)26(27,28)29)19(14-33-23)18-8-17(12-31-13-18)15-7-16(11-30)24(39-3)21(9-15)38-2/h5-10,12-14H,4H2,1-3H3,(H2,32,33,34,37).
What are the key properties of 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea?
1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 537.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(3-cyano-4,5-dimethoxyphenyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 151389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).