3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide

C26H34N8O — CID 138686912

About 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide

3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide (PubChem CID 138686912) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide
• PubChem CID: 138686912
• Molecular Formula: C26H34N8O
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.29
• IUPAC Name: 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide
• SMILES: Cc1c(-c2[nH]c3ccc(N4CCN(CCC(N)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C26H34N8O/c1-15(2)23-24(19-13-34-26(28-14-29-34)18(5)17(19)4)30-20-6-7-22(31-25(20)23)33-11-10-32(12-16(33)3)9-8-21(27)35/h6-7,13-16,30H,8-12H2,1-5H3,(H2,27,35)/t16-/m0/s1
• InChIKey: WSKSMBMURXXWLF-INIZCTEOSA-N
• XLogP: 3.40
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide?

The IUPAC name of 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide (CID 138686912) is 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide.

What is the SMILES notation for 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide?

The canonical SMILES for 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide is Cc1c(-c2[nH]c3ccc(N4CCN(CCC(N)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide?

The InChIKey is WSKSMBMURXXWLF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H34N8O/c1-15(2)23-24(19-13-34-26(28-14-29-34)18(5)17(19)4)30-20-6-7-22(31-25(20)23)33-11-10-32(12-16(33)3)9-8-21(27)35/h6-7,13-16,30H,8-12H2,1-5H3,(H2,27,35)/t16-/m0/s1.

What are the key properties of 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide?

3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide has a molecular weight of 474.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propanamide is sourced from PubChem (CID 138686912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).