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

C19H18F2N6O — CID 155135627

IUPACN-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCCF
InChIInChI=1S/C19H18F2N6O/c1-12(15-8-14(21)2-3-17(15)28-7-5-20)25-18-4-6-27-19(26-18)16(11-24-27)13-9-22-23-10-13/h2-4,6,8-12H,5,7H2,1H3,(H,22,23)(H,25,26)/t12-/m1/s1
InChIKeyKHVVCWWGZDHAIT-GFCCVEGCSA-N
MW384.39 g/mol
LogP3.78
Rot. Bonds7

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

N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135627) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135627
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC NameN-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCCF
InChIInChI=1S/C19H18F2N6O/c1-12(15-8-14(21)2-3-17(15)28-7-5-20)25-18-4-6-27-19(26-18)16(11-24-27)13-9-22-23-10-13/h2-4,6,8-12H,5,7H2,1H3,(H,22,23)(H,25,26)/t12-/m1/s1
InChIKeyKHVVCWWGZDHAIT-GFCCVEGCSA-N
XLogP3.78
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155135627) is N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is C[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCCF.
What is the InChIKey of N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is KHVVCWWGZDHAIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F2N6O/c1-12(15-8-14(21)2-3-17(15)28-7-5-20)25-18-4-6-27-19(26-18)16(11-24-27)13-9-22-23-10-13/h2-4,6,8-12H,5,7H2,1H3,(H,22,23)(H,25,26)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 384.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155135627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).