1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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

C29H32ClFN6O3 — CID 134437168

IUPAC1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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
SMILESCCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F
InChIInChI=1S/C29H32ClFN6O3/c1-4-39-28-25(31)7-18(10-33-28)13-36-20-8-21(36)15-35(14-20)26-6-5-19(11-32-26)23-9-22(40-17-29(2,3)38)16-37-27(23)24(30)12-34-37/h5-7,9-12,16,20-21,38H,4,8,13-15,17H2,1-3H3
InChIKeyIHUHNEKAVNUFSR-UHFFFAOYSA-N
MW567.07 g/mol
LogP4.60
Rot. Bonds9

About 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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 134437168) has the molecular formula C29H32ClFN6O3 and a molecular weight of 567.07 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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 CID134437168
Molecular FormulaC29H32ClFN6O3
Molecular Weight567.07 g/mol
Exact Mass566.22
IUPAC Name1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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
SMILESCCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F
InChIInChI=1S/C29H32ClFN6O3/c1-4-39-28-25(31)7-18(10-33-28)13-36-20-8-21(36)15-35(14-20)26-6-5-19(11-32-26)23-9-22(40-17-29(2,3)38)16-37-27(23)24(30)12-34-37/h5-7,9-12,16,20-21,38H,4,8,13-15,17H2,1-3H3
InChIKeyIHUHNEKAVNUFSR-UHFFFAOYSA-N
XLogP4.60
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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 134437168) is 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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 CCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F.
What is the InChIKey of 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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 IHUHNEKAVNUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c1-4-39-28-25(31)7-18(10-33-28)13-36-20-8-21(36)15-35(14-20)26-6-5-19(11-32-26)23-9-22(40-17-29(2,3)38)16-37-27(23)24(30)12-34-37/h5-7,9-12,16,20-21,38H,4,8,13-15,17H2,1-3H3.
What are the key properties of 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-[(6-ethoxy-5-fluoro-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 567.07 g/mol, XLogP of 4.60, 9 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-[(6-ethoxy-5-fluoro-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 134437168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).