1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid

C25H24F2N6O2S — CID 24772050

About 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid

1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 24772050) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 24772050
• Molecular Formula: C25H24F2N6O2S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: CN(c1ccc2nc(Nc3ccc(CN4CCC(C(=O)O)CC4)cn3)sc2n1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H24F2N6O2S/c1-32(20-5-3-17(26)12-18(20)27)22-7-4-19-23(31-22)36-25(29-19)30-21-6-2-15(13-28-21)14-33-10-8-16(9-11-33)24(34)35/h2-7,12-13,16H,8-11,14H2,1H3,(H,34,35)(H,28,29,30)
• InChIKey: GFVQHFDRVPSRAJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 24772050) is 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid is CN(c1ccc2nc(Nc3ccc(CN4CCC(C(=O)O)CC4)cn3)sc2n1)c1ccc(F)cc1F.

What is the InChIKey of 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is GFVQHFDRVPSRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-32(20-5-3-17(26)12-18(20)27)22-7-4-19-23(31-22)36-25(29-19)30-21-6-2-15(13-28-21)14-33-10-8-16(9-11-33)24(34)35/h2-7,12-13,16H,8-11,14H2,1H3,(H,34,35)(H,28,29,30).

What are the key properties of 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 24772050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).