1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid

C27H30F5N7O3S — CID 130253961

About 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid

1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid (PubChem CID 130253961) has the molecular formula C27H30F5N7O3S and a molecular weight of 627.64 g/mol. Its IUPAC name is 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid
• PubChem CID: 130253961
• Molecular Formula: C27H30F5N7O3S
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.21
• IUPAC Name: 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid
• SMILES: COC1(C(=O)O)CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4[C@H](C)CC[C@H]4N)s3)c2F)CC1
• InChI: InChI=1S/C27H30F5N7O3S/c1-14-3-4-19(33)39(14)12-18-21(15-9-16(27(30,31)32)11-17(28)10-15)36-25(43-18)37-22-20(29)23(35-13-34-22)38-7-5-26(42-2,6-8-38)24(40)41/h9-11,13-14,19H,3-8,12,33H2,1-2H3,(H,40,41)(H,34,35,36,37)/t14-,19+/m1/s1
• InChIKey: KIPZZGDZFWPAJV-KUHUBIRLSA-N
• XLogP: 4.98
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid (CID 130253961) is 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid is COC1(C(=O)O)CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4[C@H](C)CC[C@H]4N)s3)c2F)CC1.

What is the InChIKey of 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid?

The InChIKey is KIPZZGDZFWPAJV-KUHUBIRLSA-N. The full InChI is InChI=1S/C27H30F5N7O3S/c1-14-3-4-19(33)39(14)12-18-21(15-9-16(27(30,31)32)11-17(28)10-15)36-25(43-18)37-22-20(29)23(35-13-34-22)38-7-5-26(42-2,6-8-38)24(40)41/h9-11,13-14,19H,3-8,12,33H2,1-2H3,(H,40,41)(H,34,35,36,37)/t14-,19+/m1/s1.

What are the key properties of 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid?

1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid has a molecular weight of 627.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 130253961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).