[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C29H33F2N8O4S+ — CID 164917558

About [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164917558) has the molecular formula C29H33F2N8O4S+ and a molecular weight of 627.70 g/mol. Its IUPAC name is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 164917558
• Molecular Formula: C29H33F2N8O4S+
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.23
• IUPAC Name: [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CCOC1CCC(=[N+]2C=C(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)C(C)C)c4)n3)C(c3nc(F)ccc3F)=N2)CC1
• InChI: InChI=1S/C29H32F2N8O4S/c1-4-42-19-7-5-18(6-8-19)39-13-21(26(37-39)25-20(30)9-10-23(31)36-25)34-27(40)22-14-44-28(35-22)17-11-33-38(12-17)15-43-29(41)24(32)16(2)3/h9-14,16,19,24H,4-8,15,32H2,1-3H3/p+1/b39-18-/t19?,24-/m0/s1
• InChIKey: QTMGCBHNYDHXMF-VLPCAJNSSA-O
• XLogP: 3.59
• TPSA: 149.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 164917558) is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is CCOC1CCC(=[N+]2C=C(NC(=O)c3csc(-c4cnn(COC(=O)[C@@H](N)C(C)C)c4)n3)C(c3nc(F)ccc3F)=N2)CC1.

What is the InChIKey of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is QTMGCBHNYDHXMF-VLPCAJNSSA-O. The full InChI is InChI=1S/C29H32F2N8O4S/c1-4-42-19-7-5-18(6-8-19)39-13-21(26(37-39)25-20(30)9-10-23(31)36-25)34-27(40)22-14-44-28(35-22)17-11-33-38(12-17)15-43-29(41)24(32)16(2)3/h9-14,16,19,24H,4-8,15,32H2,1-3H3/p+1/b39-18-/t19?,24-/m0/s1.

What are the key properties of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 627.70 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164917558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).