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

C24H23F2IN4O3 — CID 118045216

IUPAC4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@H]2CC[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C24H23F2IN4O3/c25-15-5-14(6-16(27)9-15)21(11-32)31-24(34)18-4-2-13(8-19(18)26)22-23(28)29-10-20(30-22)12-1-3-17(33)7-12/h2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34)/t12-,17+,21+/m0/s1
InChIKeyKBLOUGQSBJGVDU-LKNMKHRSSA-N
MW580.37 g/mol
LogP3.70
Rot. Bonds6

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

4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118045216) has the molecular formula C24H23F2IN4O3 and a molecular weight of 580.37 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID118045216
Molecular FormulaC24H23F2IN4O3
Molecular Weight580.37 g/mol
Exact Mass580.08
IUPAC Name4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@H]2CC[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C24H23F2IN4O3/c25-15-5-14(6-16(27)9-15)21(11-32)31-24(34)18-4-2-13(8-19(18)26)22-23(28)29-10-20(30-22)12-1-3-17(33)7-12/h2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34)/t12-,17+,21+/m0/s1
InChIKeyKBLOUGQSBJGVDU-LKNMKHRSSA-N
XLogP3.70
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 118045216) is 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]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,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc([C@H]2CC[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,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is KBLOUGQSBJGVDU-LKNMKHRSSA-N. The full InChI is InChI=1S/C24H23F2IN4O3/c25-15-5-14(6-16(27)9-15)21(11-32)31-24(34)18-4-2-13(8-19(18)26)22-23(28)29-10-20(30-22)12-1-3-17(33)7-12/h2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34)/t12-,17+,21+/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 580.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118045216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).