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

C19H17F3N6O — CID 155135395

IUPACN-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](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)/t11-/m1/s1
InChIKeyBWUSWCNTTFLSPS-LLVKDONJSA-N
MW402.38 g/mol
LogP4.08
Rot. Bonds7

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

N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135395) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135395
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC NameN-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](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)/t11-/m1/s1
InChIKeyBWUSWCNTTFLSPS-LLVKDONJSA-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-[(1R)-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-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155135395) is N-[(1R)-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-[(1R)-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-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is C[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)F.
What is the InChIKey of N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is BWUSWCNTTFLSPS-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[(1R)-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-[(1R)-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 155135395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).