2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid

C29H32F4N4O5 — CID 170437929

IUPAC2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(N)c(CCN(C(=O)OC(C)(C)C)C(C)c2cc(F)ccc2Nc2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C29H32F4N4O5/c1-16(37(27(40)42-28(2,3)4)13-12-24-21(34)8-11-25(36-24)41-5)19-15-18(30)7-10-22(19)35-23-9-6-17(29(31,32)33)14-20(23)26(38)39/h6-11,14-16,35H,12-13,34H2,1-5H3,(H,38,39)
InChIKeyWLMZJYXSCBRVAP-UHFFFAOYSA-N
MW592.59 g/mol
LogP6.81
Rot. Bonds9

About 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid

2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid (PubChem CID 170437929) has the molecular formula C29H32F4N4O5 and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
PubChem CID170437929
Molecular FormulaC29H32F4N4O5
Molecular Weight592.59 g/mol
Exact Mass592.23
IUPAC Name2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(N)c(CCN(C(=O)OC(C)(C)C)C(C)c2cc(F)ccc2Nc2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C29H32F4N4O5/c1-16(37(27(40)42-28(2,3)4)13-12-24-21(34)8-11-25(36-24)41-5)19-15-18(30)7-10-22(19)35-23-9-6-17(29(31,32)33)14-20(23)26(38)39/h6-11,14-16,35H,12-13,34H2,1-5H3,(H,38,39)
InChIKeyWLMZJYXSCBRVAP-UHFFFAOYSA-N
XLogP6.81
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
CID 170437979
2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid
CID 170437722
2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid
CID 176888688
2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid
CID 170438047
2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-fluoroanilino]-5-(trifluoromethoxy)benzoic acid
CID 170437797
2-(4-fluoro-2-propan-2-ylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452593
2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid
CID 170437872
tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate
CID 170612086
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
CID 155452663
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790
methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
CID 170438032

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid (CID 170437929) is 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid is COc1ccc(N)c(CCN(C(=O)OC(C)(C)C)C(C)c2cc(F)ccc2Nc2ccc(C(F)(F)F)cc2C(=O)O)n1.
What is the InChIKey of 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is WLMZJYXSCBRVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O5/c1-16(37(27(40)42-28(2,3)4)13-12-24-21(34)8-11-25(36-24)41-5)19-15-18(30)7-10-22(19)35-23-9-6-17(29(31,32)33)14-20(23)26(38)39/h6-11,14-16,35H,12-13,34H2,1-5H3,(H,38,39).
What are the key properties of 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid?
2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 592.59 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170437929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).