3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C24H29F2N5O2 — CID 75964306

About 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 75964306) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
• PubChem CID: 75964306
• Molecular Formula: C24H29F2N5O2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.23
• IUPAC Name: 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
• SMILES: CC(C)N(C)C(C)C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NCc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C24H29F2N5O2/c1-14(2)31(4)15(3)23(32)30-21(11-16-5-6-19(25)20(26)10-16)24(33)29-13-17-9-18-7-8-27-22(18)28-12-17/h5-10,12,14-15,21H,11,13H2,1-4H3,(H,27,28)(H,29,33)(H,30,32)
• InChIKey: CFLPRGJPAJZGPR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

The IUPAC name of 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (CID 75964306) is 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

What is the SMILES notation for 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

The canonical SMILES for 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is CC(C)N(C)C(C)C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NCc1cnc2[nH]ccc2c1.

What is the InChIKey of 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

The InChIKey is CFLPRGJPAJZGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-14(2)31(4)15(3)23(32)30-21(11-16-5-6-19(25)20(26)10-16)24(33)29-13-17-9-18-7-8-27-22(18)28-12-17/h5-10,12,14-15,21H,11,13H2,1-4H3,(H,27,28)(H,29,33)(H,30,32).

What are the key properties of 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 457.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 75964306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).