(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C18H12ClFN4O — CID 58087487

IUPAC(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4F)c3c2)cn1
InChIInChI=1S/C18H12ClFN4O/c1-24-9-11(7-23-24)10-4-14-15(8-22-18(14)21-6-10)17(25)13-3-2-12(19)5-16(13)20/h2-9H,1H3,(H,21,22)
InChIKeyMHXZQAHZBRBFBR-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.99
Rot. Bonds3

About (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 58087487) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID58087487
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4F)c3c2)cn1
InChIInChI=1S/C18H12ClFN4O/c1-24-9-11(7-23-24)10-4-14-15(8-22-18(14)21-6-10)17(25)13-3-2-12(19)5-16(13)20/h2-9H,1H3,(H,21,22)
InChIKeyMHXZQAHZBRBFBR-UHFFFAOYSA-N
XLogP3.99
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 58087487) is (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cn1cc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4F)c3c2)cn1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is MHXZQAHZBRBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c1-24-9-11(7-23-24)10-4-14-15(8-22-18(14)21-6-10)17(25)13-3-2-12(19)5-16(13)20/h2-9H,1H3,(H,21,22).
What are the key properties of (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 354.77 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 58087487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).