1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C26H17F2N5O2 — CID 58086130

IUPAC1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H17F2N5O2/c27-22-7-6-19(11-23(22)28)33-26(35)32-18-5-1-3-15(9-18)24(34)21-14-31-25-20(21)10-17(13-30-25)16-4-2-8-29-12-16/h1-14H,(H,30,31)(H2,32,33,35)
InChIKeyFVMFYCMAUZTHHB-UHFFFAOYSA-N
MW469.45 g/mol
LogP5.78
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 58086130) has the molecular formula C26H17F2N5O2 and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
PubChem CID58086130
Molecular FormulaC26H17F2N5O2
Molecular Weight469.45 g/mol
Exact Mass469.14
IUPAC Name1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H17F2N5O2/c27-22-7-6-19(11-23(22)28)33-26(35)32-18-5-1-3-15(9-18)24(34)21-14-31-25-20(21)10-17(13-30-25)16-4-2-8-29-12-16/h1-14H,(H,30,31)(H2,32,33,35)
InChIKeyFVMFYCMAUZTHHB-UHFFFAOYSA-N
XLogP5.78
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 58086130) is 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The InChIKey is FVMFYCMAUZTHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N5O2/c27-22-7-6-19(11-23(22)28)33-26(35)32-18-5-1-3-15(9-18)24(34)21-14-31-25-20(21)10-17(13-30-25)16-4-2-8-29-12-16/h1-14H,(H,30,31)(H2,32,33,35).
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 469.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 58086130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).