4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

C25H25F2IN4O4 — CID 118047002

IUPAC4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@H]2CC[C@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C25H25F2IN4O4/c26-15-5-14(6-16(28)9-15)20(11-33)32-25(36)17-3-1-13(7-18(17)27)23-24(29)30-10-19(31-23)12-2-4-21(34)22(35)8-12/h1,3,5-7,9-10,12,20-22,33-35H,2,4,8,11H2,(H2,29,30)(H,32,36)/t12-,20+,21-,22-/m0/s1
InChIKeyKKDVTIQSRCNFLZ-VIWXFRHCSA-N
MW610.40 g/mol
LogP3.06
Rot. Bonds6

About 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118047002) has the molecular formula C25H25F2IN4O4 and a molecular weight of 610.40 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID118047002
Molecular FormulaC25H25F2IN4O4
Molecular Weight610.40 g/mol
Exact Mass610.09
IUPAC Name4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@H]2CC[C@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C25H25F2IN4O4/c26-15-5-14(6-16(28)9-15)20(11-33)32-25(36)17-3-1-13(7-18(17)27)23-24(29)30-10-19(31-23)12-2-4-21(34)22(35)8-12/h1,3,5-7,9-10,12,20-22,33-35H,2,4,8,11H2,(H2,29,30)(H,32,36)/t12-,20+,21-,22-/m0/s1
InChIKeyKKDVTIQSRCNFLZ-VIWXFRHCSA-N
XLogP3.06
TPSA141.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.40
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 118047002) is 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc([C@H]2CC[C@H](O)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is KKDVTIQSRCNFLZ-VIWXFRHCSA-N. The full InChI is InChI=1S/C25H25F2IN4O4/c26-15-5-14(6-16(28)9-15)20(11-33)32-25(36)17-3-1-13(7-18(17)27)23-24(29)30-10-19(31-23)12-2-4-21(34)22(35)8-12/h1,3,5-7,9-10,12,20-22,33-35H,2,4,8,11H2,(H2,29,30)(H,32,36)/t12-,20+,21-,22-/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 610.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118047002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).