5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

C27H26FN9 — CID 67391428

IUPAC5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)C1
InChIInChI=1S/C27H26FN9/c28-24-2-1-19(11-20(24)12-30)14-35-9-4-22(5-10-35)36-16-27(17-36,6-7-29)37-15-21(13-34-37)25-23-3-8-31-26(23)33-18-32-25/h1-3,8,11,13,15,18,22H,4-6,9-10,14,16-17H2,(H,31,32,33)
InChIKeyQANLPBPAEYOOIU-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.42
Rot. Bonds6

About 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 67391428) has the molecular formula C27H26FN9 and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID67391428
Molecular FormulaC27H26FN9
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)C1
InChIInChI=1S/C27H26FN9/c28-24-2-1-19(11-20(24)12-30)14-35-9-4-22(5-10-35)36-16-27(17-36,6-7-29)37-15-21(13-34-37)25-23-3-8-31-26(23)33-18-32-25/h1-3,8,11,13,15,18,22H,4-6,9-10,14,16-17H2,(H,31,32,33)
InChIKeyQANLPBPAEYOOIU-UHFFFAOYSA-N
XLogP3.42
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (CID 67391428) is 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)C1.
What is the InChIKey of 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is QANLPBPAEYOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9/c28-24-2-1-19(11-20(24)12-30)14-35-9-4-22(5-10-35)36-16-27(17-36,6-7-29)37-15-21(13-34-37)25-23-3-8-31-26(23)33-18-32-25/h1-3,8,11,13,15,18,22H,4-6,9-10,14,16-17H2,(H,31,32,33).
What are the key properties of 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 495.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67391428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).