N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H28F3N5O2S — CID 46947824

About N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46947824) has the molecular formula C23H28F3N5O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 46947824
• Molecular Formula: C23H28F3N5O2S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)N[C@@H]1CCNC1)CCCC2
• InChI: InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1
• InChIKey: CFYCEUGQUDABFL-CYBMUJFWSA-N
• XLogP: 3.45
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46947824) is N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)N[C@@H]1CCNC1)CCCC2.

What is the InChIKey of N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is CFYCEUGQUDABFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1.

What are the key properties of N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-pyrrolidin-3-yl]-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46947824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).