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

C25H30N8O — CID 67391280

IUPAC2-[1-[1-(cyclopentanecarbonyl)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)C3CCCC3)CC2)C1
InChIInChI=1S/C25H30N8O/c26-9-8-25(33-14-19(13-30-33)22-21-5-10-27-23(21)29-17-28-22)15-32(16-25)20-6-11-31(12-7-20)24(34)18-3-1-2-4-18/h5,10,13-14,17-18,20H,1-4,6-8,11-12,15-16H2,(H,27,28,29)
InChIKeyHPACOSDHEUMMSF-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.93
Rot. Bonds5

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

2-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391280) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[1-[1-(cyclopentanecarbonyl)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-(cyclopentanecarbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391280
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-[1-[1-(cyclopentanecarbonyl)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)C3CCCC3)CC2)C1
InChIInChI=1S/C25H30N8O/c26-9-8-25(33-14-19(13-30-33)22-21-5-10-27-23(21)29-17-28-22)15-32(16-25)20-6-11-31(12-7-20)24(34)18-3-1-2-4-18/h5,10,13-14,17-18,20H,1-4,6-8,11-12,15-16H2,(H,27,28,29)
InChIKeyHPACOSDHEUMMSF-UHFFFAOYSA-N
XLogP2.93
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(cyclopentanecarbonyl)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-(cyclopentanecarbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391280) is 2-[1-[1-(cyclopentanecarbonyl)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-(cyclopentanecarbonyl)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-(cyclopentanecarbonyl)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)C3CCCC3)CC2)C1.
What is the InChIKey of 2-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HPACOSDHEUMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c26-9-8-25(33-14-19(13-30-33)22-21-5-10-27-23(21)29-17-28-22)15-32(16-25)20-6-11-31(12-7-20)24(34)18-3-1-2-4-18/h5,10,13-14,17-18,20H,1-4,6-8,11-12,15-16H2,(H,27,28,29).
What are the key properties of 2-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(cyclopentanecarbonyl)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 458.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(cyclopentanecarbonyl)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 67391280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).