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

C27H18F3N5O2 — CID 58086128

IUPAC1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H18F3N5O2/c28-27(29,30)19-6-2-8-21(12-19)35-26(37)34-20-7-1-4-16(10-20)24(36)23-15-33-25-22(23)11-18(14-32-25)17-5-3-9-31-13-17/h1-15H,(H,32,33)(H2,34,35,37)
InChIKeyKDRXUOPVKLIAKV-UHFFFAOYSA-N
MW501.47 g/mol
LogP6.52
Rot. Bonds5

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

1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58086128) has the molecular formula C27H18F3N5O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58086128
Molecular FormulaC27H18F3N5O2
Molecular Weight501.47 g/mol
Exact Mass501.14
IUPAC Name1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H18F3N5O2/c28-27(29,30)19-6-2-8-21(12-19)35-26(37)34-20-7-1-4-16(10-20)24(36)23-15-33-25-22(23)11-18(14-32-25)17-5-3-9-31-13-17/h1-15H,(H,32,33)(H2,34,35,37)
InChIKeyKDRXUOPVKLIAKV-UHFFFAOYSA-N
XLogP6.52
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58086128) is 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KDRXUOPVKLIAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O2/c28-27(29,30)19-6-2-8-21(12-19)35-26(37)34-20-7-1-4-16(10-20)24(36)23-15-33-25-22(23)11-18(14-32-25)17-5-3-9-31-13-17/h1-15H,(H,32,33)(H2,34,35,37).
What are the key properties of 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 501.47 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58086128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).