trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C27H29FN4O8 — CID 175704851

About trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 175704851) has the molecular formula C27H29FN4O8 and a molecular weight of 556.55 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 175704851
• Molecular Formula: C27H29FN4O8
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3cnn(C)c3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2F)C1
• InChI: InChI=1S/C27H29FN4O8/c1-16(2)38-26(33)17-5-4-6-20(13-17)39-24-12-11-22(30-25(24)28)21-14-29-31(3)23(21)15-37-27(34)40-19-9-7-18(8-10-19)32(35)36/h7-12,14,16-17,20H,4-6,13,15H2,1-3H3/t17-,20-/m0/s1
• InChIKey: FZMYCYWLJZHCFR-PXNSSMCTSA-N
• XLogP: 5.13
• TPSA: 144.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 175704851) is trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3cnn(C)c3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2F)C1.

What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is FZMYCYWLJZHCFR-PXNSSMCTSA-N. The full InChI is InChI=1S/C27H29FN4O8/c1-16(2)38-26(33)17-5-4-6-20(13-17)39-24-12-11-22(30-25(24)28)21-14-29-31(3)23(21)15-37-27(34)40-19-9-7-18(8-10-19)32(35)36/h7-12,14,16-17,20H,4-6,13,15H2,1-3H3/t17-,20-/m0/s1.

What are the key properties of trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 175704851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).