(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone

C18H11ClF2N4O — CID 58086658

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCn1cc(-c2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)cn1
InChIInChI=1S/C18H11ClF2N4O/c1-25-8-9(5-24-25)11-2-3-14(20)15(16(11)21)17(26)13-7-23-18-12(13)4-10(19)6-22-18/h2-8H,1H3,(H,22,23)
InChIKeyYMMJFSZUIDASIY-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.13
Rot. Bonds3

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone (PubChem CID 58086658) has the molecular formula C18H11ClF2N4O and a molecular weight of 372.76 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone
PubChem CID58086658
Molecular FormulaC18H11ClF2N4O
Molecular Weight372.76 g/mol
Exact Mass372.06
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCn1cc(-c2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)cn1
InChIInChI=1S/C18H11ClF2N4O/c1-25-8-9(5-24-25)11-2-3-14(20)15(16(11)21)17(26)13-7-23-18-12(13)4-10(19)6-22-18/h2-8H,1H3,(H,22,23)
InChIKeyYMMJFSZUIDASIY-UHFFFAOYSA-N
XLogP4.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone (CID 58086658) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone is Cn1cc(-c2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)cn1.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone?
The InChIKey is YMMJFSZUIDASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O/c1-25-8-9(5-24-25)11-2-3-14(20)15(16(11)21)17(26)13-7-23-18-12(13)4-10(19)6-22-18/h2-8H,1H3,(H,22,23).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone has a molecular weight of 372.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 58086658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).