N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide

C20H25FN6O2 — CID 155119436

IUPACN-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide
SMILESCC(=O)NCCCOc1ncc(F)cc1[C@H]1CCCN1C1=NC2CC=NN2C=C1
InChIInChI=1S/C20H25FN6O2/c1-14(28)22-7-3-11-29-20-16(12-15(21)13-23-20)17-4-2-9-26(17)18-6-10-27-19(25-18)5-8-24-27/h6,8,10,12-13,17,19H,2-5,7,9,11H2,1H3,(H,22,28)/t17-,19?/m1/s1
InChIKeyDKJFLBFJFLDFKE-DUSLRRAJSA-N
MW400.46 g/mol
LogP2.21
Rot. Bonds6

About N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide

N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide (PubChem CID 155119436) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide
PubChem CID155119436
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC NameN-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide
SMILESCC(=O)NCCCOc1ncc(F)cc1[C@H]1CCCN1C1=NC2CC=NN2C=C1
InChIInChI=1S/C20H25FN6O2/c1-14(28)22-7-3-11-29-20-16(12-15(21)13-23-20)17-4-2-9-26(17)18-6-10-27-19(25-18)5-8-24-27/h6,8,10,12-13,17,19H,2-5,7,9,11H2,1H3,(H,22,28)/t17-,19?/m1/s1
InChIKeyDKJFLBFJFLDFKE-DUSLRRAJSA-N
XLogP2.21
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide?
The IUPAC name of N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide (CID 155119436) is N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide.
What is the SMILES notation for N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide?
The canonical SMILES for N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide is CC(=O)NCCCOc1ncc(F)cc1[C@H]1CCCN1C1=NC2CC=NN2C=C1.
What is the InChIKey of N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide?
The InChIKey is DKJFLBFJFLDFKE-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-14(28)22-7-3-11-29-20-16(12-15(21)13-23-20)17-4-2-9-26(17)18-6-10-27-19(25-18)5-8-24-27/h6,8,10,12-13,17,19H,2-5,7,9,11H2,1H3,(H,22,28)/t17-,19?/m1/s1.
What are the key properties of N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide?
N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide is sourced from PubChem (CID 155119436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).