6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid

C17H24ClN3O4 — CID 166590618

IUPAC6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2cc(Cl)ncc2C(=O)O)C1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)21-11-6-4-5-10(7-11)20-13-8-14(18)19-9-12(13)15(22)23/h8-11H,4-7H2,1-3H3,(H,19,20)(H,21,24)(H,22,23)
InChIKeyFQGBZCRIJKFGMN-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.68
Rot. Bonds4

About 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid

6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid (PubChem CID 166590618) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
PubChem CID166590618
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2cc(Cl)ncc2C(=O)O)C1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)21-11-6-4-5-10(7-11)20-13-8-14(18)19-9-12(13)15(22)23/h8-11H,4-7H2,1-3H3,(H,19,20)(H,21,24)(H,22,23)
InChIKeyFQGBZCRIJKFGMN-UHFFFAOYSA-N
XLogP3.68
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
CID 113247793
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539
tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid (CID 166590618) is 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NC1CCCC(Nc2cc(Cl)ncc2C(=O)O)C1.
What is the InChIKey of 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid?
The InChIKey is FQGBZCRIJKFGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)21-11-6-4-5-10(7-11)20-13-8-14(18)19-9-12(13)15(22)23/h8-11H,4-7H2,1-3H3,(H,19,20)(H,21,24)(H,22,23).
What are the key properties of 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid?
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 166590618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).