N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

C28H29F2N9O2S — CID 59503573

About N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 59503573) has the molecular formula C28H29F2N9O2S and a molecular weight of 593.66 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
• PubChem CID: 59503573
• Molecular Formula: C28H29F2N9O2S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
• SMILES: COC[C@H]1CCCN1Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5cccc(F)c5F)c4)cnc23)sn1
• InChI: InChI=1S/C28H29F2N9O2S/c1-17-12-39-23(18-10-32-38(13-18)15-24(40)34-22-7-3-6-21(29)26(22)30)11-31-28(39)27(33-17)35-25-9-19(36-42-25)14-37-8-4-5-20(37)16-41-2/h3,6-7,9-13,20H,4-5,8,14-16H2,1-2H3,(H,33,35)(H,34,40)/t20-/m1/s1
• InChIKey: NCYAGXGKOQMHIL-HXUWFJFHSA-N
• XLogP: 4.63
• TPSA: 114.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 59503573) is N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is COC[C@H]1CCCN1Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5cccc(F)c5F)c4)cnc23)sn1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

The InChIKey is NCYAGXGKOQMHIL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F2N9O2S/c1-17-12-39-23(18-10-32-38(13-18)15-24(40)34-22-7-3-6-21(29)26(22)30)11-31-28(39)27(33-17)35-25-9-19(36-42-25)14-37-8-4-5-20(37)16-41-2/h3,6-7,9-13,20H,4-5,8,14-16H2,1-2H3,(H,33,35)(H,34,40)/t20-/m1/s1.

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 593.66 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[8-[[3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 59503573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).