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

C28H27F2N9O — CID 150638050

IUPAC1-[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
SMILESOC1CCN(c2cc(-c3n[nH]c(-c4cnn5ccc(N6CCC[C@@H]6c6cc(F)ccc6F)nc45)n3)ccn2)CC1
InChIInChI=1S/C28H27F2N9O/c29-18-3-4-22(30)20(15-18)23-2-1-10-38(23)24-8-13-39-28(33-24)21(16-32-39)27-34-26(35-36-27)17-5-9-31-25(14-17)37-11-6-19(40)7-12-37/h3-5,8-9,13-16,19,23,40H,1-2,6-7,10-12H2,(H,34,35,36)/t23-/m1/s1
InChIKeyIZHOMTWZTYAHQP-HSZRJFAPSA-N
MW543.58 g/mol
LogP4.16
Rot. Bonds5

About 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

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 (PubChem CID 150638050) has the molecular formula C28H27F2N9O and a molecular weight of 543.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID150638050
Molecular FormulaC28H27F2N9O
Molecular Weight543.58 g/mol
Exact Mass543.23
IUPAC Name1-[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
SMILESOC1CCN(c2cc(-c3n[nH]c(-c4cnn5ccc(N6CCC[C@@H]6c6cc(F)ccc6F)nc45)n3)ccn2)CC1
InChIInChI=1S/C28H27F2N9O/c29-18-3-4-22(30)20(15-18)23-2-1-10-38(23)24-8-13-39-28(33-24)21(16-32-39)27-34-26(35-36-27)17-5-9-31-25(14-17)37-11-6-19(40)7-12-37/h3-5,8-9,13-16,19,23,40H,1-2,6-7,10-12H2,(H,34,35,36)/t23-/m1/s1
InChIKeyIZHOMTWZTYAHQP-HSZRJFAPSA-N
XLogP4.16
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1CCN(c2cc(-c3n[nH]c(-c4cnn5ccc(N6CCC[C@@H]6c6cc(F)ccc6F)nc45)n3)ccn2)CC1.
What is the InChIKey of 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?
The InChIKey is IZHOMTWZTYAHQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27F2N9O/c29-18-3-4-22(30)20(15-18)23-2-1-10-38(23)24-8-13-39-28(33-24)21(16-32-39)27-34-26(35-36-27)17-5-9-31-25(14-17)37-11-6-19(40)7-12-37/h3-5,8-9,13-16,19,23,40H,1-2,6-7,10-12H2,(H,34,35,36)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150638050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).