2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide

C15H14ClFN4O2 — CID 126829735

IUPAC2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC(O)(c3ccc(F)cc3)C2)nc(Cl)n1
InChIInChI=1S/C15H14ClFN4O2/c16-14-19-11(13(18)22)7-12(20-14)21-6-5-15(23,8-21)9-1-3-10(17)4-2-9/h1-4,7,23H,5-6,8H2,(H2,18,22)
InChIKeyLJXPJUNIGPIKFZ-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.47
Rot. Bonds3

About 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide

2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 126829735) has the molecular formula C15H14ClFN4O2 and a molecular weight of 336.75 g/mol. Its IUPAC name is 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
PubChem CID126829735
Molecular FormulaC15H14ClFN4O2
Molecular Weight336.75 g/mol
Exact Mass336.08
IUPAC Name2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC(O)(c3ccc(F)cc3)C2)nc(Cl)n1
InChIInChI=1S/C15H14ClFN4O2/c16-14-19-11(13(18)22)7-12(20-14)21-6-5-15(23,8-21)9-1-3-10(17)4-2-9/h1-4,7,23H,5-6,8H2,(H2,18,22)
InChIKeyLJXPJUNIGPIKFZ-UHFFFAOYSA-N
XLogP1.47
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 126829735) is 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCC(O)(c3ccc(F)cc3)C2)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is LJXPJUNIGPIKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2/c16-14-19-11(13(18)22)7-12(20-14)21-6-5-15(23,8-21)9-1-3-10(17)4-2-9/h1-4,7,23H,5-6,8H2,(H2,18,22).
What are the key properties of 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide?
2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 336.75 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126829735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).