[2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H24ClN5O2 — CID 122183125

IUPAC[2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOCc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIInChI=1S/C24H24ClN5O2/c1-32-14-15-2-3-19(22(25)8-15)23(31)21-12-28-24-20(21)9-16(10-27-24)17-11-29-30(13-17)18-4-6-26-7-5-18/h2-3,8-13,18,26H,4-7,14H2,1H3,(H,27,28)
InChIKeyZERPGXMMUNAELZ-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.38
Rot. Bonds6

About [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 122183125) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID122183125
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name[2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOCc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIInChI=1S/C24H24ClN5O2/c1-32-14-15-2-3-19(22(25)8-15)23(31)21-12-28-24-20(21)9-16(10-27-24)17-11-29-30(13-17)18-4-6-26-7-5-18/h2-3,8-13,18,26H,4-7,14H2,1H3,(H,27,28)
InChIKeyZERPGXMMUNAELZ-UHFFFAOYSA-N
XLogP4.38
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
[2-Chloro-5-(Hydroxymethyl)phenyl]{5-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-1h-Pyrrolo[2,3-B]pyridin-3-Yl}methanone
CID 77232204
[2-chloro-4-(pyridin-2-yloxymethyl)phenyl]-[5-(3-methoxy-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 101884431
[2-chloro-4-(phenoxymethyl)phenyl]-[5-(3-methoxy-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 101884437
[2-chloro-4-[(2-fluorophenoxy)methyl]phenyl]-[5-(3-methoxy-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 101884438
(2-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183106
(2-methoxyphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183113
[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183115
[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183116
(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183117
4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
CID 122183118
(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183119

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 122183125) is [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COCc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is ZERPGXMMUNAELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-32-14-15-2-3-19(22(25)8-15)23(31)21-12-28-24-20(21)9-16(10-27-24)17-11-29-30(13-17)18-4-6-26-7-5-18/h2-3,8-13,18,26H,4-7,14H2,1H3,(H,27,28).
What are the key properties of [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 449.94 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(methoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 122183125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).