2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol

C11H15ClFN3O — CID 138550216

IUPAC2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CN(c2cc(Cl)ncn2)C[C@H]1F
InChIInChI=1S/C11H15ClFN3O/c1-11(2,17)7-4-16(5-8(7)13)10-3-9(12)14-6-15-10/h3,6-8,17H,4-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyNESIIGQWGMAKQO-JGVFFNPUSA-N
MW259.71 g/mol
LogP1.68
Rot. Bonds2

About 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol

2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol (PubChem CID 138550216) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
PubChem CID138550216
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CN(c2cc(Cl)ncn2)C[C@H]1F
InChIInChI=1S/C11H15ClFN3O/c1-11(2,17)7-4-16(5-8(7)13)10-3-9(12)14-6-15-10/h3,6-8,17H,4-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyNESIIGQWGMAKQO-JGVFFNPUSA-N
XLogP1.68
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol with MolForge

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Related Compounds

2-[(3S,4R)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 138550217
2-[(4R)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 138550218
2-[1-(6-Chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 156493784
1-(6-Chloropyrimidin-4-yl)-3-(fluoromethyl)-3-methylpiperidin-4-ol
CID 156640978
2-[(4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol
CID 169689236
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 106768142
[1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 106768232
1-[[[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
CID 106768476
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 106768533
1-(6-Fluoropyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405827
1-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepan-4-ol
CID 107405843
1-[1-(6-Fluoropyrimidin-4-yl)pyrrolidin-3-yl]ethanol
CID 112627089

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol (CID 138550216) is 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol is CC(C)(O)[C@H]1CN(c2cc(Cl)ncn2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol?
The InChIKey is NESIIGQWGMAKQO-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-11(2,17)7-4-16(5-8(7)13)10-3-9(12)14-6-15-10/h3,6-8,17H,4-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol?
2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol has a molecular weight of 259.71 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(6-chloropyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 138550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).