(3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate

C18H18F2IN3O3 — CID 67081329

IUPAC(3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
SMILESNC1CCCC(OC(=O)c2c(F)cncc2Nc2ccc(I)cc2F)C1O
InChIInChI=1S/C18H18F2IN3O3/c19-10-6-9(21)4-5-13(10)24-14-8-23-7-11(20)16(14)18(26)27-15-3-1-2-12(22)17(15)25/h4-8,12,15,17,24-25H,1-3,22H2
InChIKeyFRGLNTCTMBDEDA-UHFFFAOYSA-N
MW489.26 g/mol
LogP3.11
Rot. Bonds4

About (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate

(3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate (PubChem CID 67081329) has the molecular formula C18H18F2IN3O3 and a molecular weight of 489.26 g/mol. Its IUPAC name is (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
PubChem CID67081329
Molecular FormulaC18H18F2IN3O3
Molecular Weight489.26 g/mol
Exact Mass489.04
IUPAC Name(3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
SMILESNC1CCCC(OC(=O)c2c(F)cncc2Nc2ccc(I)cc2F)C1O
InChIInChI=1S/C18H18F2IN3O3/c19-10-6-9(21)4-5-13(10)24-14-8-23-7-11(20)16(14)18(26)27-15-3-1-2-12(22)17(15)25/h4-8,12,15,17,24-25H,1-3,22H2
InChIKeyFRGLNTCTMBDEDA-UHFFFAOYSA-N
XLogP3.11
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.26
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 44819281
tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538783
N-(1-acetylazetidin-3-yl)-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121421
3-fluoro-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121267
3-(2-fluoro-4-iodoanilino)-N-[2-(oxan-2-yl)ethoxy]pyridine-4-carboxamide
CID 143220424
2-fluoro-6-(2-fluoro-4-iodoanilino)benzoic acid
CID 169274158
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
CID 59026765
ethyl 7-fluoro-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxylate
CID 59704563
3-(2-fluoro-4-iodoanilino)-N-morpholin-4-ylpyridine-4-carboxamide
CID 11575838
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
3-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 161217817

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate?
The IUPAC name of (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate (CID 67081329) is (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate.
What is the SMILES notation for (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate?
The canonical SMILES for (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate is NC1CCCC(OC(=O)c2c(F)cncc2Nc2ccc(I)cc2F)C1O.
What is the InChIKey of (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate?
The InChIKey is FRGLNTCTMBDEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2IN3O3/c19-10-6-9(21)4-5-13(10)24-14-8-23-7-11(20)16(14)18(26)27-15-3-1-2-12(22)17(15)25/h4-8,12,15,17,24-25H,1-3,22H2.
What are the key properties of (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate?
(3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate has a molecular weight of 489.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-hydroxycyclohexyl) 3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate is sourced from PubChem (CID 67081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).