4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

C21H29F2N3O2 — CID 139383253

IUPAC4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)C2CCCC1CN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C21H29F2N3O2/c1-28-21(14-7-10-25-18(11-14)19(24)27)15-3-2-4-16(21)13-26(12-15)17-5-8-20(22,23)9-6-17/h7,10-11,15-17H,2-6,8-9,12-13H2,1H3,(H2,24,27)
InChIKeyRBJANLCUOWSCKS-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.33
Rot. Bonds4

About 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (PubChem CID 139383253) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
PubChem CID139383253
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)C2CCCC1CN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C21H29F2N3O2/c1-28-21(14-7-10-25-18(11-14)19(24)27)15-3-2-4-16(21)13-26(12-15)17-5-8-20(22,23)9-6-17/h7,10-11,15-17H,2-6,8-9,12-13H2,1H3,(H2,24,27)
InChIKeyRBJANLCUOWSCKS-UHFFFAOYSA-N
XLogP3.33
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (CID 139383253) is 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is COC1(c2ccnc(C(N)=O)c2)C2CCCC1CN(C1CCC(F)(F)CC1)C2.
What is the InChIKey of 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The InChIKey is RBJANLCUOWSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-28-21(14-7-10-25-18(11-14)19(24)27)15-3-2-4-16(21)13-26(12-15)17-5-8-20(22,23)9-6-17/h7,10-11,15-17H,2-6,8-9,12-13H2,1H3,(H2,24,27).
What are the key properties of 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide has a molecular weight of 393.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139383253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).