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

C25H20F3N5O — CID 56928677

IUPAC1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(C)ccc3C(F)(F)F)cccc21
InChIInChI=1S/C25H20F3N5O/c1-15-7-8-19(25(26,27)28)21(12-15)32-24(34)31-20-5-2-6-22-18(20)9-11-33(22)14-16-13-30-23-17(16)4-3-10-29-23/h2-13H,14H2,1H3,(H,29,30)(H2,31,32,34)/i14D2
InChIKeyBMCMRTWEGIYZOK-FNHLFAINSA-N
MW465.48 g/mol
LogP6.54
Rot. Bonds4

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea (PubChem CID 56928677) has the molecular formula C25H20F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea
PubChem CID56928677
Molecular FormulaC25H20F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(C)ccc3C(F)(F)F)cccc21
InChIInChI=1S/C25H20F3N5O/c1-15-7-8-19(25(26,27)28)21(12-15)32-24(34)31-20-5-2-6-22-18(20)9-11-33(22)14-16-13-30-23-17(16)4-3-10-29-23/h2-13H,14H2,1H3,(H,29,30)(H2,31,32,34)/i14D2
InChIKeyBMCMRTWEGIYZOK-FNHLFAINSA-N
XLogP6.54
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.54
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-[5-methyl-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea (CID 56928677) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-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-[5-methyl-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(C)ccc3C(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-[5-methyl-2-(trifluoromethyl)phenyl]urea?
The InChIKey is BMCMRTWEGIYZOK-FNHLFAINSA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-15-7-8-19(25(26,27)28)21(12-15)32-24(34)31-20-5-2-6-22-18(20)9-11-33(22)14-16-13-30-23-17(16)4-3-10-29-23/h2-13H,14H2,1H3,(H,29,30)(H2,31,32,34)/i14D2.
What are the key properties of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea?
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[5-methyl-2-(trifluoromethyl)phenyl]urea has a molecular weight of 465.48 g/mol, XLogP of 6.54, 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-[5-methyl-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56928677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).