tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate

C25H30ClN9O3S — CID 178063864

About tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate

tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate (PubChem CID 178063864) has the molecular formula C25H30ClN9O3S and a molecular weight of 572.10 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate
• PubChem CID: 178063864
• Molecular Formula: C25H30ClN9O3S
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.19
• IUPAC Name: tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCn1cc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(Cl)s4)C3)c3c(N)ncnn23)nn1
• InChI: InChI=1S/C25H30ClN9O3S/c1-25(2,3)38-21(36)8-10-34-13-16(31-32-34)17-11-18(22-23(27)28-14-29-35(17)22)33-9-4-5-15(12-33)30-24(37)19-6-7-20(26)39-19/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,30,37)(H2,27,28,29)/t15-/m1/s1
• InChIKey: VCJQHHMODKQPFJ-OAHLLOKOSA-N
• XLogP: 3.42
• TPSA: 145.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate?

The IUPAC name of tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate (CID 178063864) is tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate is CC(C)(C)OC(=O)CCn1cc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(Cl)s4)C3)c3c(N)ncnn23)nn1.

What is the InChIKey of tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate?

The InChIKey is VCJQHHMODKQPFJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30ClN9O3S/c1-25(2,3)38-21(36)8-10-34-13-16(31-32-34)17-11-18(22-23(27)28-14-29-35(17)22)33-9-4-5-15(12-33)30-24(37)19-6-7-20(26)39-19/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H,30,37)(H2,27,28,29)/t15-/m1/s1.

What are the key properties of tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate?

tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate has a molecular weight of 572.10 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate is sourced from PubChem (CID 178063864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).