1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C25H24ClN5O3 — CID 122183128

IUPAC1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1
InChIInChI=1S/C25H24ClN5O3/c1-15(33)30-6-4-19(5-7-30)31-13-18(11-29-31)17-9-21-22(12-28-25(21)27-10-17)24(34)20-3-2-16(14-32)8-23(20)26/h2-3,8-13,19,32H,4-7,14H2,1H3,(H,27,28)
InChIKeyZTABOYRFNXBMEJ-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.99
Rot. Bonds5

About 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 122183128) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID122183128
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1
InChIInChI=1S/C25H24ClN5O3/c1-15(33)30-6-4-19(5-7-30)31-13-18(11-29-31)17-9-21-22(12-28-25(21)27-10-17)24(34)20-3-2-16(14-32)8-23(20)26/h2-3,8-13,19,32H,4-7,14H2,1H3,(H,27,28)
InChIKeyZTABOYRFNXBMEJ-UHFFFAOYSA-N
XLogP3.99
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 178082262
[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183116
N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66558373
1-[4-[4-[4-(2-hydroxyethyl)phenyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166637826
4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
CID 67364058
(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
CID 174729706
4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 140565564
tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53262270
3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 67364752
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 67362911
4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide
CID 67363846
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141403762

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 122183128) is 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is ZTABOYRFNXBMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-15(33)30-6-4-19(5-7-30)31-13-18(11-29-31)17-9-21-22(12-28-25(21)27-10-17)24(34)20-3-2-16(14-32)8-23(20)26/h2-3,8-13,19,32H,4-7,14H2,1H3,(H,27,28).
What are the key properties of 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 477.95 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[2-chloro-4-(hydroxymethyl)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122183128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).