5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C24H27F2N5O3S — CID 25126825

About 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25126825) has the molecular formula C24H27F2N5O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 25126825
• Molecular Formula: C24H27F2N5O3S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.18
• IUPAC Name: 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(CO)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CNCC(=O)N(C)C)n3)s2)c(F)c1
• InChI: InChI=1S/C24H27F2N5O3S/c1-13(12-32)14-7-17(25)22(18(26)8-14)19-9-16(23(27)34)24(35-19)30-20-6-4-5-15(29-20)10-28-11-21(33)31(2)3/h4-9,13,28,32H,10-12H2,1-3H3,(H2,27,34)(H,29,30)
• InChIKey: XULPGZPQIMXNOX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25126825) is 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(CO)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CNCC(=O)N(C)C)n3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is XULPGZPQIMXNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-13(12-32)14-7-17(25)22(18(26)8-14)19-9-16(23(27)34)24(35-19)30-20-6-4-5-15(29-20)10-28-11-21(33)31(2)3/h4-9,13,28,32H,10-12H2,1-3H3,(H2,27,34)(H,29,30).

What are the key properties of 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25126825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).