[5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate

C30H22F4N6O2 — CID 66877560

IUPAC[5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F)C(F)(F)F
InChIInChI=1S/C30H22F4N6O2/c31-23-6-3-19(13-25(23)42-29(41)30(32,33)34)26-27(18-7-10-35-11-8-18)38-40-24(9-12-36-28(26)40)17-1-4-21(5-2-17)39-16-20-14-22(39)15-37-20/h1-13,20,22,37H,14-16H2/t20-,22-/m0/s1
InChIKeyANADRCSLVRNDMS-UNMCSNQZSA-N
MW574.54 g/mol
LogP5.28
Rot. Bonds5

About [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate

[5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate (PubChem CID 66877560) has the molecular formula C30H22F4N6O2 and a molecular weight of 574.54 g/mol. Its IUPAC name is [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate
PubChem CID66877560
Molecular FormulaC30H22F4N6O2
Molecular Weight574.54 g/mol
Exact Mass574.17
IUPAC Name[5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F)C(F)(F)F
InChIInChI=1S/C30H22F4N6O2/c31-23-6-3-19(13-25(23)42-29(41)30(32,33)34)26-27(18-7-10-35-11-8-18)38-40-24(9-12-36-28(26)40)17-1-4-21(5-2-17)39-16-20-14-22(39)15-37-20/h1-13,20,22,37H,14-16H2/t20-,22-/m0/s1
InChIKeyANADRCSLVRNDMS-UNMCSNQZSA-N
XLogP5.28
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate (CID 66877560) is [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate is O=C(Oc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F)C(F)(F)F.
What is the InChIKey of [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate?
The InChIKey is ANADRCSLVRNDMS-UNMCSNQZSA-N. The full InChI is InChI=1S/C30H22F4N6O2/c31-23-6-3-19(13-25(23)42-29(41)30(32,33)34)26-27(18-7-10-35-11-8-18)38-40-24(9-12-36-28(26)40)17-1-4-21(5-2-17)39-16-20-14-22(39)15-37-20/h1-13,20,22,37H,14-16H2/t20-,22-/m0/s1.
What are the key properties of [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate?
[5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate has a molecular weight of 574.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66877560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).