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

C25H24F2N6O2S — CID 24771992

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

methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 24771992) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 24771992
• Molecular Formula: C25H24F2N6O2S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1Cc1ccc(Nc2nc3ccc(N(C)c4ccc(F)cc4F)nc3s2)nc1
• InChI: InChI=1S/C25H24F2N6O2S/c1-32(19-8-6-16(26)12-17(19)27)22-10-7-18-23(31-22)36-25(29-18)30-21-9-5-15(13-28-21)14-33-11-3-4-20(33)24(34)35-2/h5-10,12-13,20H,3-4,11,14H2,1-2H3,(H,28,29,30)
• InChIKey: RGGOBAPJDVFVGL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate (CID 24771992) is methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1ccc(Nc2nc3ccc(N(C)c4ccc(F)cc4F)nc3s2)nc1.

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

The InChIKey is RGGOBAPJDVFVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-32(19-8-6-16(26)12-17(19)27)22-10-7-18-23(31-22)36-25(29-18)30-21-9-5-15(13-28-21)14-33-11-3-4-20(33)24(34)35-2/h5-10,12-13,20H,3-4,11,14H2,1-2H3,(H,28,29,30).

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

methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 24771992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).