1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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

C28H29ClF2N6O3 — CID 134436623

IUPAC1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)nc3)nc2)c2c(Cl)cnn2c1
InChIInChI=1S/C28H29ClF2N6O3/c1-28(2,38)16-39-21-8-22(26-23(29)11-34-37(26)15-21)18-4-5-24(32-10-18)35-13-19-7-20(14-35)36(19)12-17-3-6-25(33-9-17)40-27(30)31/h3-6,8-11,15,19-20,27,38H,7,12-14,16H2,1-2H3
InChIKeyPSNNPNVSQNZCJC-UHFFFAOYSA-N
MW571.03 g/mol
LogP4.66
Rot. Bonds9

About 1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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-(difluoromethoxy)-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 134436623) has the molecular formula C28H29ClF2N6O3 and a molecular weight of 571.03 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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-(difluoromethoxy)-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 CID134436623
Molecular FormulaC28H29ClF2N6O3
Molecular Weight571.03 g/mol
Exact Mass570.20
IUPAC Name1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)nc3)nc2)c2c(Cl)cnn2c1
InChIInChI=1S/C28H29ClF2N6O3/c1-28(2,38)16-39-21-8-22(26-23(29)11-34-37(26)15-21)18-4-5-24(32-10-18)35-13-19-7-20(14-35)36(19)12-17-3-6-25(33-9-17)40-27(30)31/h3-6,8-11,15,19-20,27,38H,7,12-14,16H2,1-2H3
InChIKeyPSNNPNVSQNZCJC-UHFFFAOYSA-N
XLogP4.66
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.03
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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 134436623) is 1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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 CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)nc3)nc2)c2c(Cl)cnn2c1.
What is the InChIKey of 1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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 PSNNPNVSQNZCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3/c1-28(2,38)16-39-21-8-22(26-23(29)11-34-37(26)15-21)18-4-5-24(32-10-18)35-13-19-7-20(14-35)36(19)12-17-3-6-25(33-9-17)40-27(30)31/h3-6,8-11,15,19-20,27,38H,7,12-14,16H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-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-(difluoromethoxy)-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 571.03 g/mol, XLogP of 4.66, 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-(difluoromethoxy)-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 134436623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).