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

C24H18F3N5O — CID 56928459

IUPAC1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccccc3C(F)(F)F)cccc21
InChIInChI=1S/C24H18F3N5O/c25-24(26,27)18-6-1-2-7-20(18)31-23(33)30-19-8-3-9-21-17(19)10-12-32(21)14-15-13-29-22-16(15)5-4-11-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2
InChIKeyRSVKEOAFDKPPJT-FNHLFAINSA-N
MW451.45 g/mol
LogP6.23
Rot. Bonds4

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 56928459) has the molecular formula C24H18F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID56928459
Molecular FormulaC24H18F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccccc3C(F)(F)F)cccc21
InChIInChI=1S/C24H18F3N5O/c25-24(26,27)18-6-1-2-7-20(18)31-23(33)30-19-8-3-9-21-17(19)10-12-32(21)14-15-13-29-22-16(15)5-4-11-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2
InChIKeyRSVKEOAFDKPPJT-FNHLFAINSA-N
XLogP6.23
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.23
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-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 56928459) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(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-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccccc3C(F)(F)F)cccc21.
What is the InChIKey of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is RSVKEOAFDKPPJT-FNHLFAINSA-N. The full InChI is InChI=1S/C24H18F3N5O/c25-24(26,27)18-6-1-2-7-20(18)31-23(33)30-19-8-3-9-21-17(19)10-12-32(21)14-15-13-29-22-16(15)5-4-11-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2.
What are the key properties of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 451.45 g/mol, XLogP of 6.23, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56928459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).