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

C26H24FN9O2 — CID 58180891

IUPAC4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)C(CO)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C26H24FN9O2/c27-23-9-17(10-29)1-2-21(23)26(38)35-8-7-34(14-20(35)15-37)13-19(3-5-28)36-12-18(11-33-36)24-22-4-6-30-25(22)32-16-31-24/h1-2,4,6,9,11-12,16,19-20,37H,3,7-8,13-15H2,(H,30,31,32)
InChIKeyIQCRKENSPYVHCE-UHFFFAOYSA-N
MW513.54 g/mol
LogP2.11
Rot. Bonds7

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

4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 58180891) has the molecular formula C26H24FN9O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID58180891
Molecular FormulaC26H24FN9O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)C(CO)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C26H24FN9O2/c27-23-9-17(10-29)1-2-21(23)26(38)35-8-7-34(14-20(35)15-37)13-19(3-5-28)36-12-18(11-33-36)24-22-4-6-30-25(22)32-16-31-24/h1-2,4,6,9,11-12,16,19-20,37H,3,7-8,13-15H2,(H,30,31,32)
InChIKeyIQCRKENSPYVHCE-UHFFFAOYSA-N
XLogP2.11
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 52.11
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]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

CID 53380437
CID 53380437
CID 44543082
CID 44543082
CID 67390313
CID 67390313
CID 67391950
CID 67391950
CID 62705860
CID 62705860
CID 46236622
CID 46236622
CID 53320946
CID 53320946
CID 71285746
CID 71285746
CID 121249706
CID 121249706
CID 121249903
CID 121249903
CID 145983366
CID 145983366
CID 168279948
CID 168279948

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]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 58180891) is 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-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]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is N#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)C(CO)C1)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]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is IQCRKENSPYVHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9O2/c27-23-9-17(10-29)1-2-21(23)26(38)35-8-7-34(14-20(35)15-37)13-19(3-5-28)36-12-18(11-33-36)24-22-4-6-30-25(22)32-16-31-24/h1-2,4,6,9,11-12,16,19-20,37H,3,7-8,13-15H2,(H,30,31,32).
What are the key properties of 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 513.54 g/mol, XLogP of 2.11, 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]-2-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 58180891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).