5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C18H20ClFN4O2 — CID 166201990

IUPAC5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(NC(=O)c1nc(N2CCCC2)ncc1Cl)C(O)c1ccc(F)cc1
InChIInChI=1S/C18H20ClFN4O2/c1-11(16(25)12-4-6-13(20)7-5-12)22-17(26)15-14(19)10-21-18(23-15)24-8-2-3-9-24/h4-7,10-11,16,25H,2-3,8-9H2,1H3,(H,22,26)
InChIKeyBLMVDLFEHXUOBZ-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.72
Rot. Bonds5

About 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 166201990) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID166201990
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(NC(=O)c1nc(N2CCCC2)ncc1Cl)C(O)c1ccc(F)cc1
InChIInChI=1S/C18H20ClFN4O2/c1-11(16(25)12-4-6-13(20)7-5-12)22-17(26)15-14(19)10-21-18(23-15)24-8-2-3-9-24/h4-7,10-11,16,25H,2-3,8-9H2,1H3,(H,22,26)
InChIKeyBLMVDLFEHXUOBZ-UHFFFAOYSA-N
XLogP2.72
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 166201990) is 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CC(NC(=O)c1nc(N2CCCC2)ncc1Cl)C(O)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is BLMVDLFEHXUOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-11(16(25)12-4-6-13(20)7-5-12)22-17(26)15-14(19)10-21-18(23-15)24-8-2-3-9-24/h4-7,10-11,16,25H,2-3,8-9H2,1H3,(H,22,26).
What are the key properties of 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 378.84 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 166201990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).