6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline

C27H24F2N8 — CID 157021520

IUPAC6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nc(-c5ccc6c(c5)CCCN6)n[nH]4)c3n2)c1
InChIInChI=1S/C27H24F2N8/c28-18-6-7-21(29)19(14-18)23-4-2-11-36(23)24-9-12-37-27(32-24)20(15-31-37)26-33-25(34-35-26)17-5-8-22-16(13-17)3-1-10-30-22/h5-9,12-15,23,30H,1-4,10-11H2,(H,33,34,35)/t23-/m1/s1
InChIKeyXCMZLWCPAPRFQN-HSZRJFAPSA-N
MW498.54 g/mol
LogP5.16
Rot. Bonds4

About 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline

6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline (PubChem CID 157021520) has the molecular formula C27H24F2N8 and a molecular weight of 498.54 g/mol. Its IUPAC name is 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline
PubChem CID157021520
Molecular FormulaC27H24F2N8
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Name6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nc(-c5ccc6c(c5)CCCN6)n[nH]4)c3n2)c1
InChIInChI=1S/C27H24F2N8/c28-18-6-7-21(29)19(14-18)23-4-2-11-36(23)24-9-12-37-27(32-24)20(15-31-37)26-33-25(34-35-26)17-5-8-22-16(13-17)3-1-10-30-22/h5-9,12-15,23,30H,1-4,10-11H2,(H,33,34,35)/t23-/m1/s1
InChIKeyXCMZLWCPAPRFQN-HSZRJFAPSA-N
XLogP5.16
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[3-(2,3-dihydro-1-benzofuran-6-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidine
CID 150117040
1-[4-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-ol
CID 150638050
4-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
CID 156778134
1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
CID 157021541
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
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)pyrazolo[1,5-a]pyrimidine
CID 146660757
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(1-piperidin-4-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 121394926
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(1-pyrrolidin-3-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 121394673
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121395278
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 156778152
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110

Frequently Asked Questions

What is the IUPAC name of 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline (CID 157021520) is 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nc(-c5ccc6c(c5)CCCN6)n[nH]4)c3n2)c1.
What is the InChIKey of 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is XCMZLWCPAPRFQN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H24F2N8/c28-18-6-7-21(29)19(14-18)23-4-2-11-36(23)24-9-12-37-27(32-24)20(15-31-37)26-33-25(34-35-26)17-5-8-22-16(13-17)3-1-10-30-22/h5-9,12-15,23,30H,1-4,10-11H2,(H,33,34,35)/t23-/m1/s1.
What are the key properties of 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline?
6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 498.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157021520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).