2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide

C27H28FN7O3 — CID 137355432

IUPAC2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide
SMILESNC(=O)CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)c(F)c3)CC2)C1
InChIInChI=1S/C27H28FN7O3/c28-22-11-17(1-2-23(22)36)26(38)33-9-5-19(6-10-33)34-15-27(16-34,12-24(29)37)35-14-18(13-32-35)20-3-7-30-25-21(20)4-8-31-25/h1-4,7-8,11,13-14,19,36H,5-6,9-10,12,15-16H2,(H2,29,37)(H,30,31)
InChIKeyAARBAXZZDWCCNF-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.46
Rot. Bonds6

About 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide

2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide (PubChem CID 137355432) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide
PubChem CID137355432
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide
SMILESNC(=O)CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)c(F)c3)CC2)C1
InChIInChI=1S/C27H28FN7O3/c28-22-11-17(1-2-23(22)36)26(38)33-9-5-19(6-10-33)34-15-27(16-34,12-24(29)37)35-14-18(13-32-35)20-3-7-30-25-21(20)4-8-31-25/h1-4,7-8,11,13-14,19,36H,5-6,9-10,12,15-16H2,(H2,29,37)(H,30,31)
InChIKeyAARBAXZZDWCCNF-UHFFFAOYSA-N
XLogP2.46
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide with MolForge

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Related Compounds

2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776786
2-[(1S)-1-[[5-(3-fluoro-2-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776507
US9999619, Example 6
CID 53379677
US9999619, Example 7
CID 53379678
US9999619, Example 22
CID 53379961
US9999619, Example 28
CID 53379965
US9999619, Example 37
CID 53380150
US10695337, Example 26
CID 67391254
US9999619, Example 297
CID 67391398
US9999619, Example 296
CID 67391468
US9999619, Example 282
CID 67391575
US9999619, Example 59
CID 67391576

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide (CID 137355432) is 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide is NC(=O)CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)c(F)c3)CC2)C1.
What is the InChIKey of 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide?
The InChIKey is AARBAXZZDWCCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c28-22-11-17(1-2-23(22)36)26(38)33-9-5-19(6-10-33)34-15-27(16-34,12-24(29)37)35-14-18(13-32-35)20-3-7-30-25-21(20)4-8-31-25/h1-4,7-8,11,13-14,19,36H,5-6,9-10,12,15-16H2,(H2,29,37)(H,30,31).
What are the key properties of 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide?
2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide has a molecular weight of 517.57 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 137355432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).