4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile

C25H24FN9O — CID 146544743

IUPAC4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(O)c2ccc(C#N)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H24FN9O/c26-22-11-17(12-28)1-2-20(22)25(36)34-9-7-33(8-10-34)15-19(3-5-27)35-14-18(13-32-35)23-21-4-6-29-24(21)31-16-30-23/h1-2,4,6,11,13-14,16,19,25,36H,3,7-10,15H2,(H,29,30,31)
InChIKeyKEWXATAEVSRJGB-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.60
Rot. Bonds7

About 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile

4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile (PubChem CID 146544743) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile
PubChem CID146544743
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(O)c2ccc(C#N)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H24FN9O/c26-22-11-17(12-28)1-2-20(22)25(36)34-9-7-33(8-10-34)15-19(3-5-27)35-14-18(13-32-35)23-21-4-6-29-24(21)31-16-30-23/h1-2,4,6,11,13-14,16,19,25,36H,3,7-10,15H2,(H,29,30,31)
InChIKeyKEWXATAEVSRJGB-UHFFFAOYSA-N
XLogP2.60
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile (CID 146544743) is 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile is N#CCC(CN1CCN(C(O)c2ccc(C#N)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile?
The InChIKey is KEWXATAEVSRJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9O/c26-22-11-17(12-28)1-2-20(22)25(36)34-9-7-33(8-10-34)15-19(3-5-27)35-14-18(13-32-35)23-21-4-6-29-24(21)31-16-30-23/h1-2,4,6,11,13-14,16,19,25,36H,3,7-10,15H2,(H,29,30,31).
What are the key properties of 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile?
4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile has a molecular weight of 485.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 146544743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).