1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H20F4N6O — CID 44587552

IUPAC1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)n1
InChIInChI=1S/C26H20F4N6O/c1-2-36-14-20(18-8-10-31-24-19(18)9-11-32-24)23(35-36)15-4-3-5-17(12-15)33-25(37)34-22-13-16(26(28,29)30)6-7-21(22)27/h3-14H,2H2,1H3,(H,31,32)(H2,33,34,37)
InChIKeyUXQKKNGDWVJRTL-UHFFFAOYSA-N
MW508.48 g/mol
LogP6.92
Rot. Bonds5

About 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 44587552) has the molecular formula C26H20F4N6O and a molecular weight of 508.48 g/mol. Its IUPAC name is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID44587552
Molecular FormulaC26H20F4N6O
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)n1
InChIInChI=1S/C26H20F4N6O/c1-2-36-14-20(18-8-10-31-24-19(18)9-11-32-24)23(35-36)15-4-3-5-17(12-15)33-25(37)34-22-13-16(26(28,29)30)6-7-21(22)27/h3-14H,2H2,1H3,(H,31,32)(H2,33,34,37)
InChIKeyUXQKKNGDWVJRTL-UHFFFAOYSA-N
XLogP6.92
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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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-[2-fluoro-5-(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-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 44587552) is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(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-[2-fluoro-5-(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-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)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-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is UXQKKNGDWVJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O/c1-2-36-14-20(18-8-10-31-24-19(18)9-11-32-24)23(35-36)15-4-3-5-17(12-15)33-25(37)34-22-13-16(26(28,29)30)6-7-21(22)27/h3-14H,2H2,1H3,(H,31,32)(H2,33,34,37).
What are the key properties of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 508.48 g/mol, XLogP of 6.92, 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-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44587552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).