4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C65H56F13IN18O4 — CID 165016154

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

4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 165016154) has the molecular formula C65H56F13IN18O4 and a molecular weight of 1527.16 g/mol. Its IUPAC name is 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
• PubChem CID: 165016154
• Molecular Formula: C65H56F13IN18O4
• Molecular Weight: 1527.16 g/mol
• Exact Mass: 1526.36
• IUPAC Name: 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
• SMILES: C[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)(F)F.C[C@@H](Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCC(F)(F)F.C[C@@H](Nc1ccn2nccc2n1)c1cc(F)ccc1O.C[C@@H](Nc1ccn2nccc2n1)c1cc(F)ccc1OCC(F)(F)F
• InChI: InChI=1S/C19H16F4N6O.C16H13F4IN4O.C16H14F4N4O.C14H13FN4O/c1-11(14-6-13(20)2-3-16(14)30-10-19(21,22)23)27-17-4-5-29-18(28-17)15(9-26-29)12-7-24-25-8-12;1-9(23-14-4-5-25-15(24-14)12(21)7-22-25)11-6-10(17)2-3-13(11)26-8-16(18,19)20;1-10(22-14-5-7-24-15(23-14)4-6-21-24)12-8-11(17)2-3-13(12)25-9-16(18,19)20;1-9(11-8-10(15)2-3-12(11)20)17-13-5-7-19-14(18-13)4-6-16-19/h2-9,11H,10H2,1H3,(H,24,25)(H,27,28);2-7,9H,8H2,1H3,(H,23,24);2-8,10H,9H2,1H3,(H,22,23);2-9,20H,1H3,(H,17,18)/t11-;9-;10-;9-/m1111/s1
• InChIKey: KLKBQTRZZRNVEE-XQQXNUBNSA-N
• XLogP: 15.69
• TPSA: 245.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.16
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

The IUPAC name of 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 165016154) is 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

What is the SMILES notation for 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

The canonical SMILES for 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)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)ccc1OCC(F)(F)F.C[C@@H](Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCC(F)(F)F.C[C@@H](Nc1ccn2nccc2n1)c1cc(F)ccc1O.C[C@@H](Nc1ccn2nccc2n1)c1cc(F)ccc1OCC(F)(F)F.

What is the InChIKey of 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

The InChIKey is KLKBQTRZZRNVEE-XQQXNUBNSA-N. The full InChI is InChI=1S/C19H16F4N6O.C16H13F4IN4O.C16H14F4N4O.C14H13FN4O/c1-11(14-6-13(20)2-3-16(14)30-10-19(21,22)23)27-17-4-5-29-18(28-17)15(9-26-29)12-7-24-25-8-12;1-9(23-14-4-5-25-15(24-14)12(21)7-22-25)11-6-10(17)2-3-13(11)26-8-16(18,19)20;1-10(22-14-5-7-24-15(23-14)4-6-21-24)12-8-11(17)2-3-13(12)25-9-16(18,19)20;1-9(11-8-10(15)2-3-12(11)20)17-13-5-7-19-14(18-13)4-6-16-19/h2-9,11H,10H2,1H3,(H,24,25)(H,27,28);2-7,9H,8H2,1H3,(H,23,24);2-8,10H,9H2,1H3,(H,22,23);2-9,20H,1H3,(H,17,18)/t11-;9-;10-;9-/m1111/s1.

What are the key properties of 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 1527.16 g/mol, XLogP of 15.69, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 165016154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).