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

C24H17F4N5O — CID 56928675

IUPAC1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cccc21
InChIInChI=1S/C24H17F4N5O/c25-18-7-6-15(24(26,27)28)11-20(18)32-23(34)31-19-4-1-5-21-17(19)8-10-33(21)13-14-12-30-22-16(14)3-2-9-29-22/h1-12H,13H2,(H,29,30)(H2,31,32,34)/i13D2
InChIKeyUSMRKYPTOCEPLG-KLTYLHELSA-N
MW469.44 g/mol
LogP6.37
Rot. Bonds4

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 56928675) has the molecular formula C24H17F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID56928675
Molecular FormulaC24H17F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cccc21
InChIInChI=1S/C24H17F4N5O/c25-18-7-6-15(24(26,27)28)11-20(18)32-23(34)31-19-4-1-5-21-17(19)8-10-33(21)13-14-12-30-22-16(14)3-2-9-29-22/h1-12H,13H2,(H,29,30)(H2,31,32,34)/i13D2
InChIKeyUSMRKYPTOCEPLG-KLTYLHELSA-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 ≤ 500469.44
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-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 56928675) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cccc21.
What is the InChIKey of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is USMRKYPTOCEPLG-KLTYLHELSA-N. The full InChI is InChI=1S/C24H17F4N5O/c25-18-7-6-15(24(26,27)28)11-20(18)32-23(34)31-19-4-1-5-21-17(19)8-10-33(21)13-14-12-30-22-16(14)3-2-9-29-22/h1-12H,13H2,(H,29,30)(H2,31,32,34)/i13D2.
What are the key properties of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 469.44 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-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56928675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).