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

C27H21FN4O2 — CID 23646858

IUPAC1-(3-fluorophenyl)-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)Nc1cccc(F)c1
InChIInChI=1S/C27H21FN4O2/c28-20-6-2-7-21(14-20)31-27(34)30-15-17-4-1-5-18(12-17)22-8-3-9-23(26(22)33)25-13-19-16-29-11-10-24(19)32-25/h1-14,16,32-33H,15H2,(H2,30,31,34)
InChIKeyRXAVMEHYJFXKDD-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.06
Rot. Bonds5

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

1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (PubChem CID 23646858) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea
PubChem CID23646858
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-(3-fluorophenyl)-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)Nc1cccc(F)c1
InChIInChI=1S/C27H21FN4O2/c28-20-6-2-7-21(14-20)31-27(34)30-15-17-4-1-5-18(12-17)22-8-3-9-23(26(22)33)25-13-19-16-29-11-10-24(19)32-25/h1-14,16,32-33H,15H2,(H2,30,31,34)
InChIKeyRXAVMEHYJFXKDD-UHFFFAOYSA-N
XLogP6.06
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea (CID 23646858) is 1-(3-fluorophenyl)-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-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-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)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
The InChIKey is RXAVMEHYJFXKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-20-6-2-7-21(14-20)31-27(34)30-15-17-4-1-5-18(12-17)22-8-3-9-23(26(22)33)25-13-19-16-29-11-10-24(19)32-25/h1-14,16,32-33H,15H2,(H2,30,31,34).
What are the key properties of 1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea?
1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea has a molecular weight of 452.49 g/mol, XLogP of 6.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 23646858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).