1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H32BrF2N3O3 — CID 59167917

About 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59167917) has the molecular formula C29H32BrF2N3O3 and a molecular weight of 588.49 g/mol. Its IUPAC name is 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 59167917
• Molecular Formula: C29H32BrF2N3O3
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.16
• IUPAC Name: 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Br)cn2)c1
• InChI: InChI=1S/C29H32BrF2N3O3/c1-4-8-35(9-5-2)29(38)21-11-18(3)10-20(15-21)28(37)34-26(14-19-12-23(31)16-24(32)13-19)27(36)25-7-6-22(30)17-33-25/h6-7,10-13,15-17,26-27,36H,4-5,8-9,14H2,1-3H3,(H,34,37)/t26-,27?/m0/s1
• InChIKey: MTIRBYKTOHBLTK-QBHOUYDASA-N
• XLogP: 5.77
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59167917) is 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Br)cn2)c1.

What is the InChIKey of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is MTIRBYKTOHBLTK-QBHOUYDASA-N. The full InChI is InChI=1S/C29H32BrF2N3O3/c1-4-8-35(9-5-2)29(38)21-11-18(3)10-20(15-21)28(37)34-26(14-19-12-23(31)16-24(32)13-19)27(36)25-7-6-22(30)17-33-25/h6-7,10-13,15-17,26-27,36H,4-5,8-9,14H2,1-3H3,(H,34,37)/t26-,27?/m0/s1.

What are the key properties of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 588.49 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59167917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).