6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H27F3N8O2 — CID 155776169

IUPAC6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC(O)(C(F)(F)F)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H27F3N8O2/c1-42-26-5-2-18(9-35-26)12-39-22-6-23(39)14-37(13-22)25-4-3-19(10-34-25)24-7-21(15-40-27(24)20(8-33)11-36-40)38-16-28(41,17-38)29(30,31)32/h2-5,7,9-11,15,22-23,41H,6,12-14,16-17H2,1H3
InChIKeyDLVYCSXLMZJBAK-UHFFFAOYSA-N
MW576.58 g/mol
LogP3.25
Rot. Bonds6

About 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155776169) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155776169
Molecular FormulaC29H27F3N8O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC(O)(C(F)(F)F)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H27F3N8O2/c1-42-26-5-2-18(9-35-26)12-39-22-6-23(39)14-37(13-22)25-4-3-19(10-34-25)24-7-21(15-40-27(24)20(8-33)11-36-40)38-16-28(41,17-38)29(30,31)32/h2-5,7,9-11,15,22-23,41H,6,12-14,16-17H2,1H3
InChIKeyDLVYCSXLMZJBAK-UHFFFAOYSA-N
XLogP3.25
TPSA106.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155776169) is 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC(O)(C(F)(F)F)C5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is DLVYCSXLMZJBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-42-26-5-2-18(9-35-26)12-39-22-6-23(39)14-37(13-22)25-4-3-19(10-34-25)24-7-21(15-40-27(24)20(8-33)11-36-40)38-16-28(41,17-38)29(30,31)32/h2-5,7,9-11,15,22-23,41H,6,12-14,16-17H2,1H3.
What are the key properties of 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 576.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155776169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).