5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine

C23H24F2N6O2 — CID 138690072

IUPAC5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCOCCOCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1
InChIInChI=1S/C23H24F2N6O2/c1-32-9-10-33-15-16-12-26-31(14-16)21-13-27-30-8-6-22(28-23(21)30)29-7-2-3-20(29)18-11-17(24)4-5-19(18)25/h4-6,8,11-14,20H,2-3,7,9-10,15H2,1H3/t20-/m1/s1
InChIKeySDNUDUXMVSBODP-HXUWFJFHSA-N
MW454.48 g/mol
LogP3.70
Rot. Bonds8

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 138690072) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID138690072
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCOCCOCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1
InChIInChI=1S/C23H24F2N6O2/c1-32-9-10-33-15-16-12-26-31(14-16)21-13-27-30-8-6-22(28-23(21)30)29-7-2-3-20(29)18-11-17(24)4-5-19(18)25/h4-6,8,11-14,20H,2-3,7,9-10,15H2,1H3/t20-/m1/s1
InChIKeySDNUDUXMVSBODP-HXUWFJFHSA-N
XLogP3.70
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine (CID 138690072) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine is COCCOCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.
What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is SDNUDUXMVSBODP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-32-9-10-33-15-16-12-26-31(14-16)21-13-27-30-8-6-22(28-23(21)30)29-7-2-3-20(29)18-11-17(24)4-5-19(18)25/h4-6,8,11-14,20H,2-3,7,9-10,15H2,1H3/t20-/m1/s1.
What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 454.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(2-methoxyethoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 138690072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).