5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C26H30FN5O3S — CID 59525952

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525952) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 59525952
• Molecular Formula: C26H30FN5O3S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.21
• IUPAC Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CN1C(=O)CCC1CNCc1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1
• InChI: InChI=1S/C26H30FN5O3S/c1-26(2,35)15-7-9-18(20(27)11-15)21-12-19(24(28)34)25(36-21)31-22-6-4-5-16(30-22)13-29-14-17-8-10-23(33)32(17)3/h4-7,9,11-12,17,29,35H,8,10,13-14H2,1-3H3,(H2,28,34)(H,30,31)
• InChIKey: XRXXRIPQYHWBPU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525952) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CN1C(=O)CCC1CNCc1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1.

What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is XRXXRIPQYHWBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-26(2,35)15-7-9-18(20(27)11-15)21-12-19(24(28)34)25(36-21)31-22-6-4-5-16(30-22)13-29-14-17-8-10-23(33)32(17)3/h4-7,9,11-12,17,29,35H,8,10,13-14H2,1-3H3,(H2,28,34)(H,30,31).

What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).