6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide

C24H27F2N7O2S — CID 11168254

About 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide

6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide (PubChem CID 11168254) has the molecular formula C24H27F2N7O2S and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide
• PubChem CID: 11168254
• Molecular Formula: C24H27F2N7O2S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.19
• IUPAC Name: 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide
• SMILES: CN(C)C[C@H](NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1)C1CCCN1
• InChI: InChI=1S/C24H27F2N7O2S/c1-33(2)12-17(16-7-4-10-28-16)30-23(35)13-8-9-18(29-11-13)31-24-32-22(27)21(36-24)20(34)19-14(25)5-3-6-15(19)26/h3,5-6,8-9,11,16-17,28H,4,7,10,12,27H2,1-2H3,(H,30,35)(H,29,31,32)/t16?,17-/m0/s1
• InChIKey: SGTTXWXXFNKUCP-DJNXLDHESA-N
• XLogP: 2.79
• TPSA: 125.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide?

The IUPAC name of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide (CID 11168254) is 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide is CN(C)C[C@H](NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1)C1CCCN1.

What is the InChIKey of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide?

The InChIKey is SGTTXWXXFNKUCP-DJNXLDHESA-N. The full InChI is InChI=1S/C24H27F2N7O2S/c1-33(2)12-17(16-7-4-10-28-16)30-23(35)13-8-9-18(29-11-13)31-24-32-22(27)21(36-24)20(34)19-14(25)5-3-6-15(19)26/h3,5-6,8-9,11,16-17,28H,4,7,10,12,27H2,1-2H3,(H,30,35)(H,29,31,32)/t16?,17-/m0/s1.

What are the key properties of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide?

6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1S)-2-(dimethylamino)-1-pyrrolidin-2-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 11168254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).