[6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate

C18H18Cl2F6N4O3 — CID 159429193

IUPAC[6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.OCc1cnc(Cl)cc1NCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.C8H8ClF3N2O/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;9-7-1-6(5(3-15)2-13-7)14-4-8(10,11)12/h3-4H,2,5H2,1H3,(H,15,16);1-2,15H,3-4H2,(H,13,14)
InChIKeyLQTPAEVRYMMXCS-UHFFFAOYSA-N
MW523.26 g/mol
LogP5.09
Rot. Bonds7

About [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate

[6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate (PubChem CID 159429193) has the molecular formula C18H18Cl2F6N4O3 and a molecular weight of 523.26 g/mol. Its IUPAC name is [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate
PubChem CID159429193
Molecular FormulaC18H18Cl2F6N4O3
Molecular Weight523.26 g/mol
Exact Mass522.07
IUPAC Name[6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.OCc1cnc(Cl)cc1NCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.C8H8ClF3N2O/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;9-7-1-6(5(3-15)2-13-7)14-4-8(10,11)12/h3-4H,2,5H2,1H3,(H,15,16);1-2,15H,3-4H2,(H,13,14)
InChIKeyLQTPAEVRYMMXCS-UHFFFAOYSA-N
XLogP5.09
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.26
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-amino-6-chloropyridine-3-carboxylate
CID 70700550
Ethyl 6-chloro-4-(ethylamino)nicotinate
CID 58009151
Ethyl 6-chloro-4-(2-fluoro-4-methylanilino)nicotinate
CID 23630706
Ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)nicotinate
CID 23631002
Ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]nicotinate
CID 23631003
6-Chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid
CID 58439807
ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate
CID 58439837
6-chloro-4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid
CID 58439897
6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid
CID 58439982
ethyl 6-chloro-4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 58440025
6-Chloro-4-[(3,5-difluorobenzyl)amino]pyridine-3-carboxylic acid ethyl ester
CID 58440220
6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid
CID 58440293

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate?
The IUPAC name of [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate (CID 159429193) is [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate.
What is the SMILES notation for [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate?
The canonical SMILES for [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.OCc1cnc(Cl)cc1NCC(F)(F)F.
What is the InChIKey of [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate?
The InChIKey is LQTPAEVRYMMXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2.C8H8ClF3N2O/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;9-7-1-6(5(3-15)2-13-7)14-4-8(10,11)12/h3-4H,2,5H2,1H3,(H,15,16);1-2,15H,3-4H2,(H,13,14).
What are the key properties of [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate?
[6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate has a molecular weight of 523.26 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 159429193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).