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

C24H18F3N5O2 — CID 56928912

IUPAC1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cccc(OC(F)(F)F)c3)cccc21
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2
InChIKeyBZOIVUFYQSMAQR-FNHLFAINSA-N
MW467.45 g/mol
LogP6.11
Rot. Bonds5

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 56928912) has the molecular formula C24H18F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID56928912
Molecular FormulaC24H18F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILES[2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cccc(OC(F)(F)F)c3)cccc21
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2
InChIKeyBZOIVUFYQSMAQR-FNHLFAINSA-N
XLogP6.11
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 56928912) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cccc(OC(F)(F)F)c3)cccc21.
What is the InChIKey of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is BZOIVUFYQSMAQR-FNHLFAINSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22/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-[3-(trifluoromethoxy)phenyl]urea?
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 56928912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).