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

C25H22FN9O — CID 50995828

IUPAC4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H22FN9O/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/h1-2,4,6,11,13-14,16,19H,3,7-10,15H2,(H,29,30,31)
InChIKeyVQDFOOLMNPPTBD-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.74
Rot. Bonds6

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

4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 50995828) has the molecular formula C25H22FN9O and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]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]piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID50995828
Molecular FormulaC25H22FN9O
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H22FN9O/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/h1-2,4,6,11,13-14,16,19H,3,7-10,15H2,(H,29,30,31)
InChIKeyVQDFOOLMNPPTBD-UHFFFAOYSA-N
XLogP2.74
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]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]piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 50995828) is 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]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]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]piperazine-1-carbonyl]-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]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is VQDFOOLMNPPTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O/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/h1-2,4,6,11,13-14,16,19H,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]piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 483.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 50995828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).