5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine

C23H23F2N7O — CID 163606883

IUPAC5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4n[nH]c(C5CCCOC5)n4)c3n2)c1
InChIInChI=1S/C23H23F2N7O/c24-15-5-6-18(25)16(11-15)19-4-1-8-31(19)20-7-9-32-23(27-20)17(12-26-32)22-28-21(29-30-22)14-3-2-10-33-13-14/h5-7,9,11-12,14,19H,1-4,8,10,13H2,(H,28,29,30)/t14?,19-/m1/s1
InChIKeyHCOFHIDHHSMUQC-JANGERMGSA-N
MW451.48 g/mol
LogP4.03
Rot. Bonds4

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 163606883) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID163606883
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4n[nH]c(C5CCCOC5)n4)c3n2)c1
InChIInChI=1S/C23H23F2N7O/c24-15-5-6-18(25)16(11-15)19-4-1-8-31(19)20-7-9-32-23(27-20)17(12-26-32)22-28-21(29-30-22)14-3-2-10-33-13-14/h5-7,9,11-12,14,19H,1-4,8,10,13H2,(H,28,29,30)/t14?,19-/m1/s1
InChIKeyHCOFHIDHHSMUQC-JANGERMGSA-N
XLogP4.03
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine (CID 163606883) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4n[nH]c(C5CCCOC5)n4)c3n2)c1.
What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is HCOFHIDHHSMUQC-JANGERMGSA-N. The full InChI is InChI=1S/C23H23F2N7O/c24-15-5-6-18(25)16(11-15)19-4-1-8-31(19)20-7-9-32-23(27-20)17(12-26-32)22-28-21(29-30-22)14-3-2-10-33-13-14/h5-7,9,11-12,14,19H,1-4,8,10,13H2,(H,28,29,30)/t14?,19-/m1/s1.
What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine?
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 451.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163606883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).