1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea

C27H20F2N4O2 — CID 23646861

IUPAC1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C27H20F2N4O2/c28-22-8-7-19(13-23(22)29)32-27(35)31-14-16-3-1-4-17(11-16)20-5-2-6-21(26(20)34)25-12-18-15-30-10-9-24(18)33-25/h1-13,15,33-34H,14H2,(H2,31,32,35)
InChIKeyJCLSXGXBLVTUAX-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.20
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea

1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (PubChem CID 23646861) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
PubChem CID23646861
Molecular FormulaC27H20F2N4O2
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC Name1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C27H20F2N4O2/c28-22-8-7-19(13-23(22)29)32-27(35)31-14-16-3-1-4-17(11-16)20-5-2-6-21(26(20)34)25-12-18-15-30-10-9-24(18)33-25/h1-13,15,33-34H,14H2,(H2,31,32,35)
InChIKeyJCLSXGXBLVTUAX-UHFFFAOYSA-N
XLogP6.20
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (CID 23646861) is 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The InChIKey is JCLSXGXBLVTUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c28-22-8-7-19(13-23(22)29)32-27(35)31-14-16-3-1-4-17(11-16)20-5-2-6-21(26(20)34)25-12-18-15-30-10-9-24(18)33-25/h1-13,15,33-34H,14H2,(H2,31,32,35).
What are the key properties of 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea has a molecular weight of 470.48 g/mol, XLogP of 6.20, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 23646861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).