1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one

C20H15F3N4O — CID 166877103

IUPAC1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)cc1F
InChIInChI=1S/C20H15F3N4O/c1-11(28)4-13-3-2-12(6-17(13)21)15-5-14-7-18(26-19(14)24-8-15)16-9-25-27(10-16)20(22)23/h2-3,5-10,20H,4H2,1H3,(H,24,26)
InChIKeyWWZFWROONQTLJW-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.76
Rot. Bonds5

About 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one

1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one (PubChem CID 166877103) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one
PubChem CID166877103
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)cc1F
InChIInChI=1S/C20H15F3N4O/c1-11(28)4-13-3-2-12(6-17(13)21)15-5-14-7-18(26-19(14)24-8-15)16-9-25-27(10-16)20(22)23/h2-3,5-10,20H,4H2,1H3,(H,24,26)
InChIKeyWWZFWROONQTLJW-UHFFFAOYSA-N
XLogP4.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one?
The IUPAC name of 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one (CID 166877103) is 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one is CC(=O)Cc1ccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)cc1F.
What is the InChIKey of 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one?
The InChIKey is WWZFWROONQTLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-11(28)4-13-3-2-12(6-17(13)21)15-5-14-7-18(26-19(14)24-8-15)16-9-25-27(10-16)20(22)23/h2-3,5-10,20H,4H2,1H3,(H,24,26).
What are the key properties of 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one?
1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one has a molecular weight of 384.36 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]propan-2-one is sourced from PubChem (CID 166877103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).