2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H25FN8O2 — CID 67391576

IUPAC2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)C1
InChIInChI=1S/C26H25FN8O2/c27-21-2-1-17(11-22(21)36)25(37)33-9-4-19(5-10-33)34-14-26(15-34,6-7-28)35-13-18(12-32-35)23-20-3-8-29-24(20)31-16-30-23/h1-3,8,11-13,16,19,36H,4-6,9-10,14-15H2,(H,29,30,31)
InChIKeyDHLKKOHJLVYBHE-UHFFFAOYSA-N
MW500.54 g/mol
LogP2.90
Rot. Bonds5

About 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391576) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391576
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)C1
InChIInChI=1S/C26H25FN8O2/c27-21-2-1-17(11-22(21)36)25(37)33-9-4-19(5-10-33)34-14-26(15-34,6-7-28)35-13-18(12-32-35)23-20-3-8-29-24(20)31-16-30-23/h1-3,8,11-13,16,19,36H,4-6,9-10,14-15H2,(H,29,30,31)
InChIKeyDHLKKOHJLVYBHE-UHFFFAOYSA-N
XLogP2.90
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile 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
Itacitinib adipate
CID 67390313
(S)-2-(1-((5-(3-Hydroxybenzyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73776511
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012385
2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012399
US10077277, Example 6
CID 50995828
US9999619, Example 3
CID 53379571
US9999619, Example 5
CID 53379676
US9999619, Example 6
CID 53379677
US9999619, Example 7
CID 53379678
INCB-39110[FreeBase]
CID 53379679
US9999619, Example 10
CID 53379680

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391576) is 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)C1.
What is the InChIKey of 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DHLKKOHJLVYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c27-21-2-1-17(11-22(21)36)25(37)33-9-4-19(5-10-33)34-14-26(15-34,6-7-28)35-13-18(12-32-35)23-20-3-8-29-24(20)31-16-30-23/h1-3,8,11-13,16,19,36H,4-6,9-10,14-15H2,(H,29,30,31).
What are the key properties of 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 500.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).