N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C19H17F3N6O — CID 155135431

IUPACN-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIInChI=1S/C19H17F3N6O/c1-11(14-6-13(20)2-3-16(14)29-10-17(21)22)26-18-4-5-28-19(27-18)15(9-25-28)12-7-23-24-8-12/h2-9,11,17H,10H2,1H3,(H,23,24)(H,26,27)
InChIKeyBWUSWCNTTFLSPS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.08
Rot. Bonds7

About N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135431) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135431
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIInChI=1S/C19H17F3N6O/c1-11(14-6-13(20)2-3-16(14)29-10-17(21)22)26-18-4-5-28-19(27-18)15(9-25-28)12-7-23-24-8-12/h2-9,11,17H,10H2,1H3,(H,23,24)(H,26,27)
InChIKeyBWUSWCNTTFLSPS-UHFFFAOYSA-N
XLogP4.08
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155135431) is N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)F.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is BWUSWCNTTFLSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-11(14-6-13(20)2-3-16(14)29-10-17(21)22)26-18-4-5-28-19(27-18)15(9-25-28)12-7-23-24-8-12/h2-9,11,17H,10H2,1H3,(H,23,24)(H,26,27).
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 402.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155135431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).