3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide

C30H43F2N5O4 — CID 90756880

About 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide

3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide (PubChem CID 90756880) has the molecular formula C30H43F2N5O4 and a molecular weight of 575.70 g/mol. Its IUPAC name is 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
• PubChem CID: 90756880
• Molecular Formula: C30H43F2N5O4
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.33
• IUPAC Name: 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cncc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN[C@@H](C)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C30H43F2N5O4/c1-6-8-37(9-7-2)30(41)23-13-22(16-33-17-23)29(40)36-26(12-21-10-24(31)14-25(32)11-21)27(38)18-34-20(5)28(39)35-15-19(3)4/h10-11,13-14,16-17,19-20,26-27,34,38H,6-9,12,15,18H2,1-5H3,(H,35,39)(H,36,40)/t20-,26?,27?/m0/s1
• InChIKey: IQTWTNNIXBJQFC-FUNONRDXSA-N
• XLogP: 3.07
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

The IUPAC name of 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide (CID 90756880) is 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide is CCCN(CCC)C(=O)c1cncc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN[C@@H](C)C(=O)NCC(C)C)c1.

What is the InChIKey of 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

The InChIKey is IQTWTNNIXBJQFC-FUNONRDXSA-N. The full InChI is InChI=1S/C30H43F2N5O4/c1-6-8-37(9-7-2)30(41)23-13-22(16-33-17-23)29(40)36-26(12-21-10-24(31)14-25(32)11-21)27(38)18-34-20(5)28(39)35-15-19(3)4/h10-11,13-14,16-17,19-20,26-27,34,38H,6-9,12,15,18H2,1-5H3,(H,35,39)(H,36,40)/t20-,26?,27?/m0/s1.

What are the key properties of 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide has a molecular weight of 575.70 g/mol, XLogP of 3.07, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 90756880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).