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

C32H32N8O — CID 67391794

IUPAC2-[1-[1-[(3-phenoxyphenyl)methyl]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(Cc3cccc(Oc4ccccc4)c3)CC2)C1
InChIInChI=1S/C32H32N8O/c33-13-12-32(40-20-25(18-37-40)30-29-9-14-34-31(29)36-23-35-30)21-39(22-32)26-10-15-38(16-11-26)19-24-5-4-8-28(17-24)41-27-6-2-1-3-7-27/h1-9,14,17-18,20,23,26H,10-12,15-16,19,21-22H2,(H,34,35,36)
InChIKeyYUJWHVPMAKCLQL-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.20
Rot. Bonds8

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

2-[1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391794) has the molecular formula C32H32N8O and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[1-[1-[(3-phenoxyphenyl)methyl]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-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391794
Molecular FormulaC32H32N8O
Molecular Weight544.66 g/mol
Exact Mass544.27
IUPAC Name2-[1-[1-[(3-phenoxyphenyl)methyl]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(Cc3cccc(Oc4ccccc4)c3)CC2)C1
InChIInChI=1S/C32H32N8O/c33-13-12-32(40-20-25(18-37-40)30-29-9-14-34-31(29)36-23-35-30)21-39(22-32)26-10-15-38(16-11-26)19-24-5-4-8-28(17-24)41-27-6-2-1-3-7-27/h1-9,14,17-18,20,23,26H,10-12,15-16,19,21-22H2,(H,34,35,36)
InChIKeyYUJWHVPMAKCLQL-UHFFFAOYSA-N
XLogP5.20
TPSA98.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(3-phenoxyphenyl)methyl]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-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391794) is 2-[1-[1-[(3-phenoxyphenyl)methyl]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-[(3-phenoxyphenyl)methyl]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-[(3-phenoxyphenyl)methyl]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(Cc3cccc(Oc4ccccc4)c3)CC2)C1.
What is the InChIKey of 2-[1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is YUJWHVPMAKCLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O/c33-13-12-32(40-20-25(18-37-40)30-29-9-14-34-31(29)36-23-35-30)21-39(22-32)26-10-15-38(16-11-26)19-24-5-4-8-28(17-24)41-27-6-2-1-3-7-27/h1-9,14,17-18,20,23,26H,10-12,15-16,19,21-22H2,(H,34,35,36).
What are the key properties of 2-[1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[(3-phenoxyphenyl)methyl]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 544.66 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(3-phenoxyphenyl)methyl]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 67391794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).