2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone

C29H34F4N4O7 — CID 160625303

About 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone

2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 160625303) has the molecular formula C29H34F4N4O7 and a molecular weight of 626.60 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone
• PubChem CID: 160625303
• Molecular Formula: C29H34F4N4O7
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.24
• IUPAC Name: 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone
• SMILES: Cc1oc([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)F)C2)nc1C(C)(C)O.O=C(O)c1cccnc1OCC(F)F
• InChI: InChI=1S/C21H27F2N3O4.C8H7F2NO3/c1-12-7-8-14(18-25-17(13(2)30-18)21(3,4)28)10-26(12)20(27)15-6-5-9-24-19(15)29-11-16(22)23;9-6(10)4-14-7-5(8(12)13)2-1-3-11-7/h5-6,9,12,14,16,28H,7-8,10-11H2,1-4H3;1-3,6H,4H2,(H,12,13)/t12-,14-;/m1./s1
• InChIKey: RHFLINUOOFFULD-QMDUSEKHSA-N
• XLogP: 5.08
• TPSA: 148.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone?

The IUPAC name of 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 160625303) is 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone.

What is the SMILES notation for 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone?

The canonical SMILES for 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone is Cc1oc([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)F)C2)nc1C(C)(C)O.O=C(O)c1cccnc1OCC(F)F.

What is the InChIKey of 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone?

The InChIKey is RHFLINUOOFFULD-QMDUSEKHSA-N. The full InChI is InChI=1S/C21H27F2N3O4.C8H7F2NO3/c1-12-7-8-14(18-25-17(13(2)30-18)21(3,4)28)10-26(12)20(27)15-6-5-9-24-19(15)29-11-16(22)23;9-6(10)4-14-7-5(8(12)13)2-1-3-11-7/h5-6,9,12,14,16,28H,7-8,10-11H2,1-4H3;1-3,6H,4H2,(H,12,13)/t12-,14-;/m1./s1.

What are the key properties of 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone?

2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 626.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethoxy)pyridine-3-carboxylic acid;[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 160625303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).