4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

C19H25F2N3O2 — CID 139368018

IUPAC4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(C1CC(F)(F)C1)C2
InChIInChI=1S/C19H25F2N3O2/c1-26-19(12-5-6-23-16(7-12)17(22)25)13-3-2-4-14(19)11-24(10-13)15-8-18(20,21)9-15/h5-7,13-15H,2-4,8-11H2,1H3,(H2,22,25)/t13-,14+,19?
InChIKeyYXAOTMGMZLJNLG-FSWDVZBNSA-N
MW365.42 g/mol
LogP2.55
Rot. Bonds4

About 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide

4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (PubChem CID 139368018) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
PubChem CID139368018
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(C1CC(F)(F)C1)C2
InChIInChI=1S/C19H25F2N3O2/c1-26-19(12-5-6-23-16(7-12)17(22)25)13-3-2-4-14(19)11-24(10-13)15-8-18(20,21)9-15/h5-7,13-15H,2-4,8-11H2,1H3,(H2,22,25)/t13-,14+,19?
InChIKeyYXAOTMGMZLJNLG-FSWDVZBNSA-N
XLogP2.55
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide (CID 139368018) is 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is COC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(C1CC(F)(F)C1)C2.
What is the InChIKey of 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
The InChIKey is YXAOTMGMZLJNLG-FSWDVZBNSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-26-19(12-5-6-23-16(7-12)17(22)25)13-3-2-4-14(19)11-24(10-13)15-8-18(20,21)9-15/h5-7,13-15H,2-4,8-11H2,1H3,(H2,22,25)/t13-,14+,19?.
What are the key properties of 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide?
4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139368018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).