4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C25H24FN7O — CID 58180949

IUPAC4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CC1CCN(C(=O)c2ccc(F)cc2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H24FN7O/c26-20-3-1-18(2-4-20)25(34)32-11-7-17(8-12-32)13-21(5-9-27)33-15-19(14-31-33)23-22-6-10-28-24(22)30-16-29-23/h1-4,6,10,14-17,21H,5,7-8,11-13H2,(H,28,29,30)
InChIKeyCLRFDLDKJJOSMO-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.36
Rot. Bonds6

About 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 58180949) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID58180949
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CC1CCN(C(=O)c2ccc(F)cc2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H24FN7O/c26-20-3-1-18(2-4-20)25(34)32-11-7-17(8-12-32)13-21(5-9-27)33-15-19(14-31-33)23-22-6-10-28-24(22)30-16-29-23/h1-4,6,10,14-17,21H,5,7-8,11-13H2,(H,28,29,30)
InChIKeyCLRFDLDKJJOSMO-UHFFFAOYSA-N
XLogP4.36
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone
CID 58180870
4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid
CID 67272785
phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile
CID 67273828
4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)
CID 86666556
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 50997060
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile
CID 50997606
[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone
CID 67979116
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
2-[1-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380758

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 58180949) is 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is N#CCC(CC1CCN(C(=O)c2ccc(F)cc2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is CLRFDLDKJJOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c26-20-3-1-18(2-4-20)25(34)32-11-7-17(8-12-32)13-21(5-9-27)33-15-19(14-31-33)23-22-6-10-28-24(22)30-16-29-23/h1-4,6,10,14-17,21H,5,7-8,11-13H2,(H,28,29,30).
What are the key properties of 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 457.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58180949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).