2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C28H36F2N8O2 — CID 146599609

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 146599609) has the molecular formula C28H36F2N8O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 146599609
• Molecular Formula: C28H36F2N8O2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(Nc1cn(C2CCN(CC3CCNCC3)CC2)nc1C(F)F)c1coc(-c2ccnc(NCC3CC3)c2)n1
• InChI: InChI=1S/C28H36F2N8O2/c29-26(30)25-22(16-38(36-25)21-6-11-37(12-7-21)15-19-3-8-31-9-4-19)34-27(39)23-17-40-28(35-23)20-5-10-32-24(13-20)33-14-18-1-2-18/h5,10,13,16-19,21,26,31H,1-4,6-9,11-12,14-15H2,(H,32,33)(H,34,39)
• InChIKey: APKWNSPROMZMNU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 113.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 146599609) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C(Nc1cn(C2CCN(CC3CCNCC3)CC2)nc1C(F)F)c1coc(-c2ccnc(NCC3CC3)c2)n1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is APKWNSPROMZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8O2/c29-26(30)25-22(16-38(36-25)21-6-11-37(12-7-21)15-19-3-8-31-9-4-19)34-27(39)23-17-40-28(35-23)20-5-10-32-24(13-20)33-14-18-1-2-18/h5,10,13,16-19,21,26,31H,1-4,6-9,11-12,14-15H2,(H,32,33)(H,34,39).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 146599609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).