N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide

C18H18F2IN3O3 — CID 44819281

IUPACN-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@@H](O)[C@H]1O)c1c(F)cncc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H18F2IN3O3/c19-10-6-9(21)4-5-12(10)23-14-8-22-7-11(20)16(14)18(27)24-13-2-1-3-15(25)17(13)26/h4-8,13,15,17,23,25-26H,1-3H2,(H,24,27)/t13-,15-,17+/m1/s1
InChIKeyXMBPJUOISPMXOE-UNEWFSDZSA-N
MW489.26 g/mol
LogP2.71
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide

N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide (PubChem CID 44819281) has the molecular formula C18H18F2IN3O3 and a molecular weight of 489.26 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
PubChem CID44819281
Molecular FormulaC18H18F2IN3O3
Molecular Weight489.26 g/mol
Exact Mass489.04
IUPAC NameN-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@@H](O)[C@H]1O)c1c(F)cncc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H18F2IN3O3/c19-10-6-9(21)4-5-12(10)23-14-8-22-7-11(20)16(14)18(27)24-13-2-1-3-15(25)17(13)26/h4-8,13,15,17,23,25-26H,1-3H2,(H,24,27)/t13-,15-,17+/m1/s1
InChIKeyXMBPJUOISPMXOE-UNEWFSDZSA-N
XLogP2.71
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.26
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide (CID 44819281) is N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide is O=C(N[C@@H]1CCC[C@@H](O)[C@H]1O)c1c(F)cncc1Nc1ccc(I)cc1F.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide?
The InChIKey is XMBPJUOISPMXOE-UNEWFSDZSA-N. The full InChI is InChI=1S/C18H18F2IN3O3/c19-10-6-9(21)4-5-12(10)23-14-8-22-7-11(20)16(14)18(27)24-13-2-1-3-15(25)17(13)26/h4-8,13,15,17,23,25-26H,1-3H2,(H,24,27)/t13-,15-,17+/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide?
N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide has a molecular weight of 489.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide is sourced from PubChem (CID 44819281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).