4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

C23H19F2IN6O2 — CID 118045636

IUPAC4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(I)c3)c(F)c2)c1
InChIInChI=1S/C23H19F2IN6O2/c1-32-21(10-29-31-32)14-6-18(22(27)28-9-14)12-2-3-17(19(25)7-12)23(34)30-20(11-33)13-4-15(24)8-16(26)5-13/h2-10,20,33H,11H2,1H3,(H2,27,28)(H,30,34)/t20-/m1/s1
InChIKeyGGSOSXFPDRRHOZ-HXUWFJFHSA-N
MW576.35 g/mol
LogP3.47
Rot. Bonds6

About 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118045636) has the molecular formula C23H19F2IN6O2 and a molecular weight of 576.35 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID118045636
Molecular FormulaC23H19F2IN6O2
Molecular Weight576.35 g/mol
Exact Mass576.06
IUPAC Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(I)c3)c(F)c2)c1
InChIInChI=1S/C23H19F2IN6O2/c1-32-21(10-29-31-32)14-6-18(22(27)28-9-14)12-2-3-17(19(25)7-12)23(34)30-20(11-33)13-4-15(24)8-16(26)5-13/h2-10,20,33H,11H2,1H3,(H2,27,28)(H,30,34)/t20-/m1/s1
InChIKeyGGSOSXFPDRRHOZ-HXUWFJFHSA-N
XLogP3.47
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.35
LogP ≤ 53.47
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 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 118045636) is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(I)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is GGSOSXFPDRRHOZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19F2IN6O2/c1-32-21(10-29-31-32)14-6-18(22(27)28-9-14)12-2-3-17(19(25)7-12)23(34)30-20(11-33)13-4-15(24)8-16(26)5-13/h2-10,20,33H,11H2,1H3,(H2,27,28)(H,30,34)/t20-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 576.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118045636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).