1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol

C28H30ClFN6O3 — CID 134437020

IUPAC1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol
SMILESCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F
InChIInChI=1S/C28H30ClFN6O3/c1-28(2,37)16-39-21-8-22(26-23(29)11-33-36(26)15-21)18-4-5-25(31-10-18)34-13-19-7-20(14-34)35(19)12-17-6-24(30)27(38-3)32-9-17/h4-6,8-11,15,19-20,37H,7,12-14,16H2,1-3H3
InChIKeyJWLHRAFETUJCIS-UHFFFAOYSA-N
MW553.04 g/mol
LogP4.21
Rot. Bonds8

About 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol

1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol (PubChem CID 134437020) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol
PubChem CID134437020
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol
SMILESCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F
InChIInChI=1S/C28H30ClFN6O3/c1-28(2,37)16-39-21-8-22(26-23(29)11-33-36(26)15-21)18-4-5-25(31-10-18)34-13-19-7-20(14-34)35(19)12-17-6-24(30)27(38-3)32-9-17/h4-6,8-11,15,19-20,37H,7,12-14,16H2,1-3H3
InChIKeyJWLHRAFETUJCIS-UHFFFAOYSA-N
XLogP4.21
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol (CID 134437020) is 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol is COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F.
What is the InChIKey of 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
The InChIKey is JWLHRAFETUJCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-28(2,37)16-39-21-8-22(26-23(29)11-33-36(26)15-21)18-4-5-25(31-10-18)34-13-19-7-20(14-34)35(19)12-17-6-24(30)27(38-3)32-9-17/h4-6,8-11,15,19-20,37H,7,12-14,16H2,1-3H3.
What are the key properties of 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol has a molecular weight of 553.04 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 134437020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).