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

C20H25FN6O3 — CID 155119423

IUPACN-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]acetamide
SMILESCC(=O)NCC(O)COc1ncc(F)cc1[C@H]1CCCN1C1=NC2CC=NN2C=C1
InChIInChI=1S/C20H25FN6O3/c1-13(28)22-11-15(29)12-30-20-16(9-14(21)10-23-20)17-3-2-7-26(17)18-5-8-27-19(25-18)4-6-24-27/h5-6,8-10,15,17,19,29H,2-4,7,11-12H2,1H3,(H,22,28)/t15?,17-,19?/m1/s1
InChIKeyVIGHAVDNLULUEO-URSIVYNOSA-N
MW416.46 g/mol
LogP1.18
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]-2-hydroxypropyl]acetamide

N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]acetamide (PubChem CID 155119423) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 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]-2-hydroxypropyl]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]-2-hydroxypropyl]acetamide
PubChem CID155119423
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC NameN-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]acetamide
SMILESCC(=O)NCC(O)COc1ncc(F)cc1[C@H]1CCCN1C1=NC2CC=NN2C=C1
InChIInChI=1S/C20H25FN6O3/c1-13(28)22-11-15(29)12-30-20-16(9-14(21)10-23-20)17-3-2-7-26(17)18-5-8-27-19(25-18)4-6-24-27/h5-6,8-10,15,17,19,29H,2-4,7,11-12H2,1H3,(H,22,28)/t15?,17-,19?/m1/s1
InChIKeyVIGHAVDNLULUEO-URSIVYNOSA-N
XLogP1.18
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-hydroxypropyl]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]-2-hydroxypropyl]acetamide (CID 155119423) is N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]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]-2-hydroxypropyl]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]-2-hydroxypropyl]acetamide is CC(=O)NCC(O)COc1ncc(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]-2-hydroxypropyl]acetamide?
The InChIKey is VIGHAVDNLULUEO-URSIVYNOSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-13(28)22-11-15(29)12-30-20-16(9-14(21)10-23-20)17-3-2-7-26(17)18-5-8-27-19(25-18)4-6-24-27/h5-6,8-10,15,17,19,29H,2-4,7,11-12H2,1H3,(H,22,28)/t15?,17-,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]-2-hydroxypropyl]acetamide?
N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]acetamide has a molecular weight of 416.46 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-hydroxypropyl]acetamide is sourced from PubChem (CID 155119423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).