1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

C26H20ClF3N6O — CID 44587582

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C26H20ClF3N6O/c1-2-36-14-20(18-8-10-31-24-19(18)9-11-32-24)23(35-36)15-4-3-5-16(12-15)33-25(37)34-17-6-7-22(27)21(13-17)26(28,29)30/h3-14H,2H2,1H3,(H,31,32)(H2,33,34,37)
InChIKeyLQTOFIINEFIDNP-UHFFFAOYSA-N
MW524.93 g/mol
LogP7.43
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (PubChem CID 44587582) has the molecular formula C26H20ClF3N6O and a molecular weight of 524.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
PubChem CID44587582
Molecular FormulaC26H20ClF3N6O
Molecular Weight524.93 g/mol
Exact Mass524.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C26H20ClF3N6O/c1-2-36-14-20(18-8-10-31-24-19(18)9-11-32-24)23(35-36)15-4-3-5-16(12-15)33-25(37)34-17-6-7-22(27)21(13-17)26(28,29)30/h3-14H,2H2,1H3,(H,31,32)(H2,33,34,37)
InChIKeyLQTOFIINEFIDNP-UHFFFAOYSA-N
XLogP7.43
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (CID 44587582) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The InChIKey is LQTOFIINEFIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O/c1-2-36-14-20(18-8-10-31-24-19(18)9-11-32-24)23(35-36)15-4-3-5-16(12-15)33-25(37)34-17-6-7-22(27)21(13-17)26(28,29)30/h3-14H,2H2,1H3,(H,31,32)(H2,33,34,37).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea has a molecular weight of 524.93 g/mol, XLogP of 7.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 44587582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).