[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid

C26H28N6O3 — CID 143787996

About [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid

[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid (PubChem CID 143787996) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid
• PubChem CID: 143787996
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid
• SMILES: O=C(O)NCc1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
• InChI: InChI=1S/C26H28N6O3/c33-26(34)27-18-19-5-3-6-20(17-19)23-7-4-8-24-29-25(30-32(23)24)28-21-9-11-22(12-10-21)35-16-15-31-13-1-2-14-31/h3-12,17,27H,1-2,13-16,18H2,(H,28,30)(H,33,34)
• InChIKey: MAAJACFKKSKQRI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid (CID 143787996) is [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.

What is the InChIKey of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid?

The InChIKey is MAAJACFKKSKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-26(34)27-18-19-5-3-6-20(17-19)23-7-4-8-24-29-25(30-32(23)24)28-21-9-11-22(12-10-21)35-16-15-31-13-1-2-14-31/h3-12,17,27H,1-2,13-16,18H2,(H,28,30)(H,33,34).

What are the key properties of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid?

[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid has a molecular weight of 472.55 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 143787996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).