(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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Related Compounds

(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
CID 73057136
4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883794
N-[[3-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
CID 72737420
4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 166635454
[2-fluoro-3-(propylsulfamoylamino)phenyl]-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 60164106
5-chloro-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164662
5-chloro-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 68280031
US9688661, 2-[2-Chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (compd 206)
CID 73056222
N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide
CID 138491176
US9688661, 1-(5-Chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (compd 237)
CID 90034860
(3-amino-2,6-difluoro-phenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methanone
CID 58086398

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).