4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C33H35F2N9O — CID 58014497

IUPAC4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESN#CCC(CC1CCN(C(=O)c2ccc(F)cc2F)CC1)n1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cn1
InChIInChI=1S/C33H35F2N9O/c34-25-1-6-29(30(35)20-25)32(45)43-15-9-23(10-16-43)19-28(7-11-36)44-22-24(21-39-44)31-8-12-38-33(41-31)40-26-2-4-27(5-3-26)42-17-13-37-14-18-42/h1-6,8,12,20-23,28,37H,7,9-10,13-19H2,(H,38,40,41)
InChIKeyXSWFWWOTNGWRLD-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.17
Rot. Bonds9

About 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58014497) has the molecular formula C33H35F2N9O and a molecular weight of 611.70 g/mol. Its IUPAC name is 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID58014497
Molecular FormulaC33H35F2N9O
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESN#CCC(CC1CCN(C(=O)c2ccc(F)cc2F)CC1)n1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cn1
InChIInChI=1S/C33H35F2N9O/c34-25-1-6-29(30(35)20-25)32(45)43-15-9-23(10-16-43)19-28(7-11-36)44-22-24(21-39-44)31-8-12-38-33(41-31)40-26-2-4-27(5-3-26)42-17-13-37-14-18-42/h1-6,8,12,20-23,28,37H,7,9-10,13-19H2,(H,38,40,41)
InChIKeyXSWFWWOTNGWRLD-UHFFFAOYSA-N
XLogP5.17
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58014497) is 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is N#CCC(CC1CCN(C(=O)c2ccc(F)cc2F)CC1)n1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cn1.
What is the InChIKey of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is XSWFWWOTNGWRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N9O/c34-25-1-6-29(30(35)20-25)32(45)43-15-9-23(10-16-43)19-28(7-11-36)44-22-24(21-39-44)31-8-12-38-33(41-31)40-26-2-4-27(5-3-26)42-17-13-37-14-18-42/h1-6,8,12,20-23,28,37H,7,9-10,13-19H2,(H,38,40,41).
What are the key properties of 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 611.70 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58014497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).