N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide

C28H24Cl2FN7O3S2 — CID 178063945

About N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide

N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 178063945) has the molecular formula C28H24Cl2FN7O3S2 and a molecular weight of 660.58 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 178063945
• Molecular Formula: C28H24Cl2FN7O3S2
• Molecular Weight: 660.58 g/mol
• Exact Mass: 659.07
• IUPAC Name: N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
• SMILES: Nc1ncnn2c(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cc(N3CCC[C@@H](NC(=O)c4ccc(Cl)s4)C3)c12
• InChI: InChI=1S/C28H24Cl2FN7O3S2/c29-17-5-8-20(31)24(12-17)43(40,41)36-18-6-3-16(4-7-18)21-13-22(26-27(32)33-15-34-38(21)26)37-11-1-2-19(14-37)35-28(39)23-9-10-25(30)42-23/h3-10,12-13,15,19,36H,1-2,11,14H2,(H,35,39)(H2,32,33,34)/t19-/m1/s1
• InChIKey: FJIMDNCVTMDYDF-LJQANCHMSA-N
• XLogP: 5.69
• TPSA: 134.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide (CID 178063945) is N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide is Nc1ncnn2c(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cc(N3CCC[C@@H](NC(=O)c4ccc(Cl)s4)C3)c12.

What is the InChIKey of N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide?

The InChIKey is FJIMDNCVTMDYDF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24Cl2FN7O3S2/c29-17-5-8-20(31)24(12-17)43(40,41)36-18-6-3-16(4-7-18)21-13-22(26-27(32)33-15-34-38(21)26)37-11-1-2-19(14-37)35-28(39)23-9-10-25(30)42-23/h3-10,12-13,15,19,36H,1-2,11,14H2,(H,35,39)(H2,32,33,34)/t19-/m1/s1.

What are the key properties of N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide?

N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 660.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 178063945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).