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

C19H16F4N6O — CID 155135698

IUPACN-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)cc(F)c1OCC(F)F
InChIInChI=1S/C19H16F4N6O/c1-10(13-4-12(20)5-15(21)18(13)30-9-16(22)23)27-17-2-3-29-19(28-17)14(8-26-29)11-6-24-25-7-11/h2-8,10,16H,9H2,1H3,(H,24,25)(H,27,28)
InChIKeyODVUTEPWNSGGAW-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.21
Rot. Bonds7

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

N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135698) has the molecular formula C19H16F4N6O and a molecular weight of 420.37 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135698
Molecular FormulaC19H16F4N6O
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)cc(F)c1OCC(F)F
InChIInChI=1S/C19H16F4N6O/c1-10(13-4-12(20)5-15(21)18(13)30-9-16(22)23)27-17-2-3-29-19(28-17)14(8-26-29)11-6-24-25-7-11/h2-8,10,16H,9H2,1H3,(H,24,25)(H,27,28)
InChIKeyODVUTEPWNSGGAW-UHFFFAOYSA-N
XLogP4.21
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.21
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)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155135698) is N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]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)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)cc(F)c1OCC(F)F.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is ODVUTEPWNSGGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O/c1-10(13-4-12(20)5-15(21)18(13)30-9-16(22)23)27-17-2-3-29-19(28-17)14(8-26-29)11-6-24-25-7-11/h2-8,10,16H,9H2,1H3,(H,24,25)(H,27,28).
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[2-(2,2-difluoroethoxy)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 420.37 g/mol, XLogP of 4.21, 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)-3,5-difluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155135698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).