1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C23H26FN5O — CID 176509547

IUPAC1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1cc(C)n(C)n1
InChIInChI=1S/C23H26FN5O/c1-15-12-21(27-28(15)3)20-8-9-22(25-16(20)2)26-19-10-11-29(14-19)23(30)13-17-4-6-18(24)7-5-17/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyDXFVJXCBLGMRSK-IBGZPJMESA-N
MW407.49 g/mol
LogP3.49
Rot. Bonds5

About 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 176509547) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID176509547
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1cc(C)n(C)n1
InChIInChI=1S/C23H26FN5O/c1-15-12-21(27-28(15)3)20-8-9-22(25-16(20)2)26-19-10-11-29(14-19)23(30)13-17-4-6-18(24)7-5-17/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyDXFVJXCBLGMRSK-IBGZPJMESA-N
XLogP3.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 176509547) is 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1cc(C)n(C)n1.
What is the InChIKey of 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is DXFVJXCBLGMRSK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN5O/c1-15-12-21(27-28(15)3)20-8-9-22(25-16(20)2)26-19-10-11-29(14-19)23(30)13-17-4-6-18(24)7-5-17/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 407.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[5-(1,5-dimethylpyrazol-3-yl)-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 176509547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).