1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H41F2N5O4 — CID 70990432

About 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 70990432) has the molecular formula C35H41F2N5O4 and a molecular weight of 633.74 g/mol. Its IUPAC name is 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 70990432
• Molecular Formula: C35H41F2N5O4
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.31
• IUPAC Name: 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(N)COCc2cc(CC)ccn2)cc(-c2ncco2)c1
• InChI: InChI=1S/C35H41F2N5O4/c1-4-10-42(11-5-2)35(44)27-18-25(17-26(19-27)34-40-9-12-46-34)33(43)41-32(16-24-13-28(36)20-29(37)14-24)31(38)22-45-21-30-15-23(6-3)7-8-39-30/h7-9,12-15,17-20,31-32H,4-6,10-11,16,21-22,38H2,1-3H3,(H,41,43)
• InChIKey: KMKMIJUPMYJQCW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 123.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 70990432) is 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(N)COCc2cc(CC)ccn2)cc(-c2ncco2)c1.

What is the InChIKey of 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is KMKMIJUPMYJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O4/c1-4-10-42(11-5-2)35(44)27-18-25(17-26(19-27)34-40-9-12-46-34)33(43)41-32(16-24-13-28(36)20-29(37)14-24)31(38)22-45-21-30-15-23(6-3)7-8-39-30/h7-9,12-15,17-20,31-32H,4-6,10-11,16,21-22,38H2,1-3H3,(H,41,43).

What are the key properties of 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 633.74 g/mol, XLogP of 5.72, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-amino-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 70990432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).