N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H24F6N4O6S — CID 91800567

About N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 91800567) has the molecular formula C26H24F6N4O6S and a molecular weight of 634.56 g/mol. Its IUPAC name is N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 91800567
• Molecular Formula: C26H24F6N4O6S
• Molecular Weight: 634.56 g/mol
• Exact Mass: 634.13
• IUPAC Name: N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccsc1C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22N4O2S.2C2HF3O2/c1-14-4-5-16(13-18(14)17-7-11-29-20(17)21(23)27)25-22(28)15-6-8-24-19(12-15)26-9-2-3-10-26;2*3-2(4,5)1(6)7/h4-8,11-13H,2-3,9-10H2,1H3,(H2,23,27)(H,25,28);2*(H,6,7)
• InChIKey: ZQAGYUDWHJCHQE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 162.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 91800567) is N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccsc1C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZQAGYUDWHJCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.2C2HF3O2/c1-14-4-5-16(13-18(14)17-7-11-29-20(17)21(23)27)25-22(28)15-6-8-24-19(12-15)26-9-2-3-10-26;2*3-2(4,5)1(6)7/h4-8,11-13H,2-3,9-10H2,1H3,(H2,23,27)(H,25,28);2*(H,6,7).

What are the key properties of N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 634.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91800567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).