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

C26H21F3N6O — CID 24995525

IUPAC1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C26H21F3N6O/c1-2-35-15-22(20-10-12-30-24-21(20)11-13-31-24)23(34-35)16-4-3-5-19(14-16)33-25(36)32-18-8-6-17(7-9-18)26(27,28)29/h3-15H,2H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeyXMVDDSSINBJQNA-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.78
Rot. Bonds5

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

1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24995525) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24995525
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C26H21F3N6O/c1-2-35-15-22(20-10-12-30-24-21(20)11-13-31-24)23(34-35)16-4-3-5-19(14-16)33-25(36)32-18-8-6-17(7-9-18)26(27,28)29/h3-15H,2H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeyXMVDDSSINBJQNA-UHFFFAOYSA-N
XLogP6.78
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24995525) is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XMVDDSSINBJQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-2-35-15-22(20-10-12-30-24-21(20)11-13-31-24)23(34-35)16-4-3-5-19(14-16)33-25(36)32-18-8-6-17(7-9-18)26(27,28)29/h3-15H,2H2,1H3,(H,30,31)(H2,32,33,36).
What are the key properties of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 490.49 g/mol, XLogP of 6.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24995525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).