5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C17H18ClFN4O2 — CID 75405537

IUPAC5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCC(O)c1cccc(F)c1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H18ClFN4O2/c18-13-9-21-17(23-6-1-2-7-23)22-15(13)16(25)20-10-14(24)11-4-3-5-12(19)8-11/h3-5,8-9,14,24H,1-2,6-7,10H2,(H,20,25)
InChIKeyLJTNXISSYJYPPA-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.33
Rot. Bonds5

About 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 75405537) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID75405537
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCC(O)c1cccc(F)c1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H18ClFN4O2/c18-13-9-21-17(23-6-1-2-7-23)22-15(13)16(25)20-10-14(24)11-4-3-5-12(19)8-11/h3-5,8-9,14,24H,1-2,6-7,10H2,(H,20,25)
InChIKeyLJTNXISSYJYPPA-UHFFFAOYSA-N
XLogP2.33
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 75405537) is 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NCC(O)c1cccc(F)c1)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is LJTNXISSYJYPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c18-13-9-21-17(23-6-1-2-7-23)22-15(13)16(25)20-10-14(24)11-4-3-5-12(19)8-11/h3-5,8-9,14,24H,1-2,6-7,10H2,(H,20,25).
What are the key properties of 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 364.81 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 75405537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).