3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide

C22H26F2N4O4 — CID 66961812

IUPAC3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ncco1)c1ncccc1OCC1CCCN1C(=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C22H26F2N4O4/c23-22(24)7-5-15(6-8-22)13-18(29)28-11-2-3-16(28)14-32-17-4-1-9-25-19(17)20(30)27-21-26-10-12-31-21/h1,4,9-10,12,15-16H,2-3,5-8,11,13-14H2,(H,26,27,30)
InChIKeyHJBHRQOBNKSDDH-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.91
Rot. Bonds7

About 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide

3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide (PubChem CID 66961812) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide
PubChem CID66961812
Molecular FormulaC22H26F2N4O4
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ncco1)c1ncccc1OCC1CCCN1C(=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C22H26F2N4O4/c23-22(24)7-5-15(6-8-22)13-18(29)28-11-2-3-16(28)14-32-17-4-1-9-25-19(17)20(30)27-21-26-10-12-31-21/h1,4,9-10,12,15-16H,2-3,5-8,11,13-14H2,(H,26,27,30)
InChIKeyHJBHRQOBNKSDDH-UHFFFAOYSA-N
XLogP3.91
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide?
The IUPAC name of 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide (CID 66961812) is 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide is O=C(Nc1ncco1)c1ncccc1OCC1CCCN1C(=O)CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide?
The InChIKey is HJBHRQOBNKSDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c23-22(24)7-5-15(6-8-22)13-18(29)28-11-2-3-16(28)14-32-17-4-1-9-25-19(17)20(30)27-21-26-10-12-31-21/h1,4,9-10,12,15-16H,2-3,5-8,11,13-14H2,(H,26,27,30).
What are the key properties of 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide?
3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4,4-difluorocyclohexyl)acetyl]pyrrolidin-2-yl]methoxy]-N-(1,3-oxazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 66961812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).