5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C23H25F2N7O2S — CID 89456518

About 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89456518) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89456518
• Molecular Formula: C23H25F2N7O2S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.18
• IUPAC Name: 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@]2(CCC(=O)N2)CC1
• InChI: InChI=1S/C23H25F2N7O2S/c1-31-22(32-10-3-7-23(9-11-32)8-6-16(33)30-23)15(12-27-31)28-20(34)18-19(26)35-21(29-18)17-13(24)4-2-5-14(17)25/h2,4-5,12H,3,6-11,26H2,1H3,(H,28,34)(H,30,33)/t23-/m0/s1
• InChIKey: INAKMQITXIAUKN-QHCPKHFHSA-N
• XLogP: 3.30
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 89456518) is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@]2(CCC(=O)N2)CC1.

What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is INAKMQITXIAUKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-31-22(32-10-3-7-23(9-11-32)8-6-16(33)30-23)15(12-27-31)28-20(34)18-19(26)35-21(29-18)17-13(24)4-2-5-14(17)25/h2,4-5,12H,3,6-11,26H2,1H3,(H,28,34)(H,30,33)/t23-/m0/s1.

What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89456518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).