1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C18H21FN4O — CID 95813315

IUPAC1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1
InChIInChI=1S/C18H21FN4O/c1-12(2)18(24)23-9-3-4-16(23)15-7-6-14(11-20-15)22-17-8-5-13(19)10-21-17/h5-8,10-12,16H,3-4,9H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyJGTGORNXJPTFNU-INIZCTEOSA-N
MW328.39 g/mol
LogP3.68
Rot. Bonds4

About 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 95813315) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID95813315
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1
InChIInChI=1S/C18H21FN4O/c1-12(2)18(24)23-9-3-4-16(23)15-7-6-14(11-20-15)22-17-8-5-13(19)10-21-17/h5-8,10-12,16H,3-4,9H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyJGTGORNXJPTFNU-INIZCTEOSA-N
XLogP3.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 95813315) is 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1.
What is the InChIKey of 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JGTGORNXJPTFNU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12(2)18(24)23-9-3-4-16(23)15-7-6-14(11-20-15)22-17-8-5-13(19)10-21-17/h5-8,10-12,16H,3-4,9H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 328.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95813315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).