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

C24H17F4N5O — CID 50997091

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C24H17F4N5O/c25-18-5-4-15(24(26,27)28)12-20(18)32-23(34)31-19-2-1-3-21-17(19)8-11-33(21)13-14-6-9-29-22-16(14)7-10-30-22/h1-12H,13H2,(H,29,30)(H2,31,32,34)
InChIKeyYWPQOFDGKRVLTA-UHFFFAOYSA-N
MW467.43 g/mol
LogP6.37
Rot. Bonds4

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 50997091) has the molecular formula C24H17F4N5O and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID50997091
Molecular FormulaC24H17F4N5O
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C24H17F4N5O/c25-18-5-4-15(24(26,27)28)12-20(18)32-23(34)31-19-2-1-3-21-17(19)8-11-33(21)13-14-6-9-29-22-16(14)7-10-30-22/h1-12H,13H2,(H,29,30)(H2,31,32,34)
InChIKeyYWPQOFDGKRVLTA-UHFFFAOYSA-N
XLogP6.37
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 50997091) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is YWPQOFDGKRVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O/c25-18-5-4-15(24(26,27)28)12-20(18)32-23(34)31-19-2-1-3-21-17(19)8-11-33(21)13-14-6-9-29-22-16(14)7-10-30-22/h1-12H,13H2,(H,29,30)(H2,31,32,34).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 467.43 g/mol, XLogP of 6.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50997091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).