1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

C22H25FN6O — CID 95813421

IUPAC1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1
InChIInChI=1S/C22H25FN6O/c1-16-24-10-13-28(16)11-3-5-22(30)29-12-2-4-20(29)19-8-7-18(15-25-19)27-21-9-6-17(23)14-26-21/h6-10,13-15,20H,2-5,11-12H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyLWRALJANMYMGLQ-FQEVSTJZSA-N
MW408.48 g/mol
LogP4.01
Rot. Bonds7

About 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 95813421) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID95813421
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1
InChIInChI=1S/C22H25FN6O/c1-16-24-10-13-28(16)11-3-5-22(30)29-12-2-4-20(29)19-8-7-18(15-25-19)27-21-9-6-17(23)14-26-21/h6-10,13-15,20H,2-5,11-12H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyLWRALJANMYMGLQ-FQEVSTJZSA-N
XLogP4.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 95813421) is 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=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]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is LWRALJANMYMGLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-16-24-10-13-28(16)11-3-5-22(30)29-12-2-4-20(29)19-8-7-18(15-25-19)27-21-9-6-17(23)14-26-21/h6-10,13-15,20H,2-5,11-12H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[(2S)-2-[5-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 408.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 95813421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).