2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid

C27H29ClN4O7 — CID 175583235

IUPAC2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Oc2ccc(Nc3ncccc3C(=O)O)cc2Cl)ccn1
InChIInChI=1S/C27H29ClN4O7/c1-26(2,3)38-24(35)32(25(36)39-27(4,5)6)21-15-17(11-13-29-21)37-20-10-9-16(14-19(20)28)31-22-18(23(33)34)8-7-12-30-22/h7-15H,1-6H3,(H,30,31)(H,33,34)
InChIKeyRPNQPGALIOGSLC-UHFFFAOYSA-N
MW557.00 g/mol
LogP7.04
Rot. Bonds6

About 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid

2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid (PubChem CID 175583235) has the molecular formula C27H29ClN4O7 and a molecular weight of 557.00 g/mol. Its IUPAC name is 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid
PubChem CID175583235
Molecular FormulaC27H29ClN4O7
Molecular Weight557.00 g/mol
Exact Mass556.17
IUPAC Name2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Oc2ccc(Nc3ncccc3C(=O)O)cc2Cl)ccn1
InChIInChI=1S/C27H29ClN4O7/c1-26(2,3)38-24(35)32(25(36)39-27(4,5)6)21-15-17(11-13-29-21)37-20-10-9-16(14-19(20)28)31-22-18(23(33)34)8-7-12-30-22/h7-15H,1-6H3,(H,30,31)(H,33,34)
InChIKeyRPNQPGALIOGSLC-UHFFFAOYSA-N
XLogP7.04
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[4-[(2-amino-4-pyridinyl)oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 171481437
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
2-(3-chloro-4-methoxyanilino)-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
CID 118394246
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide
CID 171481446
2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 171481438
4-[(3-carbamoyl-2-pyridinyl)amino]-2-methoxybenzoic acid
CID 107208966
2-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 11716131
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]pyridine-3-carboxylic acid
CID 70203259
N-[4-[2-chloro-4-(methylamino)phenoxy]-2-pyridinyl]acetamide
CID 129225585
2-(4-bromo-3,5-dimethylanilino)pyridine-3-carboxylic acid
CID 107575443
2-(4-acetylanilino)pyridine-3-carboxylic acid
CID 14222049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid (CID 175583235) is 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Oc2ccc(Nc3ncccc3C(=O)O)cc2Cl)ccn1.
What is the InChIKey of 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid?
The InChIKey is RPNQPGALIOGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O7/c1-26(2,3)38-24(35)32(25(36)39-27(4,5)6)21-15-17(11-13-29-21)37-20-10-9-16(14-19(20)28)31-22-18(23(33)34)8-7-12-30-22/h7-15H,1-6H3,(H,30,31)(H,33,34).
What are the key properties of 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid?
2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid has a molecular weight of 557.00 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 175583235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).