methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate

C26H29F2N3O5 — CID 176920142

IUPACmethyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILESCC/C=C\CNC(=O)c1ccc(O)cc1-c1ccc(C(=O)NC2CCC(F)(F)CC2)nc1C(=O)OC
InChIInChI=1S/C26H29F2N3O5/c1-3-4-5-14-29-23(33)19-7-6-17(32)15-20(19)18-8-9-21(31-22(18)25(35)36-2)24(34)30-16-10-12-26(27,28)13-11-16/h4-9,15-16,32H,3,10-14H2,1-2H3,(H,29,33)(H,30,34)/b5-4-
InChIKeyZZUYMDYCELDFKH-PLNGDYQASA-N
MW501.53 g/mol
LogP4.24
Rot. Bonds8

About methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate

methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 176920142) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate
PubChem CID176920142
Molecular FormulaC26H29F2N3O5
Molecular Weight501.53 g/mol
Exact Mass501.21
IUPAC Namemethyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILESCC/C=C\CNC(=O)c1ccc(O)cc1-c1ccc(C(=O)NC2CCC(F)(F)CC2)nc1C(=O)OC
InChIInChI=1S/C26H29F2N3O5/c1-3-4-5-14-29-23(33)19-7-6-17(32)15-20(19)18-8-9-21(31-22(18)25(35)36-2)24(34)30-16-10-12-26(27,28)13-11-16/h4-9,15-16,32H,3,10-14H2,1-2H3,(H,29,33)(H,30,34)/b5-4-
InChIKeyZZUYMDYCELDFKH-PLNGDYQASA-N
XLogP4.24
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 176920142) is methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate is CC/C=C\CNC(=O)c1ccc(O)cc1-c1ccc(C(=O)NC2CCC(F)(F)CC2)nc1C(=O)OC.
What is the InChIKey of methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The InChIKey is ZZUYMDYCELDFKH-PLNGDYQASA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-3-4-5-14-29-23(33)19-7-6-17(32)15-20(19)18-8-9-21(31-22(18)25(35)36-2)24(34)30-16-10-12-26(27,28)13-11-16/h4-9,15-16,32H,3,10-14H2,1-2H3,(H,29,33)(H,30,34)/b5-4-.
What are the key properties of methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate?
methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4,4-difluorocyclohexyl)carbamoyl]-3-[5-hydroxy-2-[[(Z)-pent-2-enyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 176920142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).