N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide

C21H24FN5O2 — CID 129085415

IUPACN-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide
SMILESCc1cnn2ccc(N3CCCC3c3cc(F)ccc3OCCCNC=O)nc12
InChIInChI=1S/C21H24FN5O2/c1-15-13-24-27-10-7-20(25-21(15)27)26-9-2-4-18(26)17-12-16(22)5-6-19(17)29-11-3-8-23-14-28/h5-7,10,12-14,18H,2-4,8-9,11H2,1H3,(H,23,28)
InChIKeyZDJZIDFLBZUDOK-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.03
Rot. Bonds8

About N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide

N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide (PubChem CID 129085415) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide
PubChem CID129085415
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide
SMILESCc1cnn2ccc(N3CCCC3c3cc(F)ccc3OCCCNC=O)nc12
InChIInChI=1S/C21H24FN5O2/c1-15-13-24-27-10-7-20(25-21(15)27)26-9-2-4-18(26)17-12-16(22)5-6-19(17)29-11-3-8-23-14-28/h5-7,10,12-14,18H,2-4,8-9,11H2,1H3,(H,23,28)
InChIKeyZDJZIDFLBZUDOK-UHFFFAOYSA-N
XLogP3.03
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide?
The IUPAC name of N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide (CID 129085415) is N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide.
What is the SMILES notation for N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide?
The canonical SMILES for N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide is Cc1cnn2ccc(N3CCCC3c3cc(F)ccc3OCCCNC=O)nc12.
What is the InChIKey of N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide?
The InChIKey is ZDJZIDFLBZUDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-15-13-24-27-10-7-20(25-21(15)27)26-9-2-4-18(26)17-12-16(22)5-6-19(17)29-11-3-8-23-14-28/h5-7,10,12-14,18H,2-4,8-9,11H2,1H3,(H,23,28).
What are the key properties of N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide?
N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide has a molecular weight of 397.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-2-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]propyl]formamide is sourced from PubChem (CID 129085415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).