2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide

C23H23ClFN5O — CID 44525924

IUPAC2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
SMILESCC(C(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN5O/c1-15(16-2-4-17(24)5-3-16)22(31)27-20-11-13-30(14-20)21-10-12-26-23(29-21)28-19-8-6-18(25)7-9-19/h2-10,12,15,20H,11,13-14H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyUTVWMEXPPUFQCD-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.51
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide

2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (PubChem CID 44525924) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
PubChem CID44525924
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
SMILESCC(C(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN5O/c1-15(16-2-4-17(24)5-3-16)22(31)27-20-11-13-30(14-20)21-10-12-26-23(29-21)28-19-8-6-18(25)7-9-19/h2-10,12,15,20H,11,13-14H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyUTVWMEXPPUFQCD-UHFFFAOYSA-N
XLogP4.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (CID 44525924) is 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is CC(C(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is UTVWMEXPPUFQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-15(16-2-4-17(24)5-3-16)22(31)27-20-11-13-30(14-20)21-10-12-26-23(29-21)28-19-8-6-18(25)7-9-19/h2-10,12,15,20H,11,13-14H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 439.92 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 44525924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).