5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide

C22H20Cl2F2N4O4 — CID 118476017

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide (PubChem CID 118476017) has the molecular formula C22H20Cl2F2N4O4 and a molecular weight of 513.33 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 118476017
• Molecular Formula: C22H20Cl2F2N4O4
• Molecular Weight: 513.33 g/mol
• Exact Mass: 512.08
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)Nc1c(Cl)cncc1Cl
• InChI: InChI=1S/C22H20Cl2F2N4O4/c1-10(27)19-18(20(31)29-17-13(23)7-28-8-14(17)24)30-21(34-19)12-4-5-15(33-22(25)26)16(6-12)32-9-11-2-3-11/h4-8,10-11,22H,2-3,9,27H2,1H3,(H,28,29,31)/t10-/m0/s1
• InChIKey: GJNIFAYCTWISJG-JTQLQIEISA-N
• XLogP: 5.71
• TPSA: 112.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.33
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide (CID 118476017) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)Nc1c(Cl)cncc1Cl.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?

The InChIKey is GJNIFAYCTWISJG-JTQLQIEISA-N. The full InChI is InChI=1S/C22H20Cl2F2N4O4/c1-10(27)19-18(20(31)29-17-13(23)7-28-8-14(17)24)30-21(34-19)12-4-5-15(33-22(25)26)16(6-12)32-9-11-2-3-11/h4-8,10-11,22H,2-3,9,27H2,1H3,(H,28,29,31)/t10-/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide has a molecular weight of 513.33 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118476017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).