[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate

C32H27F4IN4O4 — CID 118054585

IUPAC[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
SMILESNc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C32H27F4IN4O4/c33-21-10-20(11-22(37)13-21)26(16-42)41-30(43)23-8-6-18(12-24(23)34)28-29(38)39-15-25(40-28)19-7-9-27(32(35,36)14-19)45-31(44)17-4-2-1-3-5-17/h1-6,8,10-13,15,19,26-27,42H,7,9,14,16H2,(H2,38,39)(H,41,43)/t19-,26+,27-/m0/s1
InChIKeyXHOIOIDUAMUTNP-PIVNMMCNSA-N
MW734.49 g/mol
LogP6.20
Rot. Bonds8

About [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate

[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate (PubChem CID 118054585) has the molecular formula C32H27F4IN4O4 and a molecular weight of 734.49 g/mol. Its IUPAC name is [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
PubChem CID118054585
Molecular FormulaC32H27F4IN4O4
Molecular Weight734.49 g/mol
Exact Mass734.10
IUPAC Name[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
SMILESNc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C32H27F4IN4O4/c33-21-10-20(11-22(37)13-21)26(16-42)41-30(43)23-8-6-18(12-24(23)34)28-29(38)39-15-25(40-28)19-7-9-27(32(35,36)14-19)45-31(44)17-4-2-1-3-5-17/h1-6,8,10-13,15,19,26-27,42H,7,9,14,16H2,(H2,38,39)(H,41,43)/t19-,26+,27-/m0/s1
InChIKeyXHOIOIDUAMUTNP-PIVNMMCNSA-N
XLogP6.20
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.49
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
The IUPAC name of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate (CID 118054585) is [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate.
What is the SMILES notation for [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
The canonical SMILES for [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate is Nc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.
What is the InChIKey of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
The InChIKey is XHOIOIDUAMUTNP-PIVNMMCNSA-N. The full InChI is InChI=1S/C32H27F4IN4O4/c33-21-10-20(11-22(37)13-21)26(16-42)41-30(43)23-8-6-18(12-24(23)34)28-29(38)39-15-25(40-28)19-7-9-27(32(35,36)14-19)45-31(44)17-4-2-1-3-5-17/h1-6,8,10-13,15,19,26-27,42H,7,9,14,16H2,(H2,38,39)(H,41,43)/t19-,26+,27-/m0/s1.
What are the key properties of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate has a molecular weight of 734.49 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate is sourced from PubChem (CID 118054585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).