2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid

C27H28F2N4O3 — CID 67427393

IUPAC2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(F)C(Nc2nc3c(C#CC4CC4)c[nH]c(=O)c3c3cc(F)ccc23)CCN1C(=O)O
InChIInChI=1S/C27H28F2N4O3/c1-27(2,3)23-21(29)19(10-11-33(23)26(35)36)31-24-17-9-8-16(28)12-18(17)20-22(32-24)15(13-30-25(20)34)7-6-14-4-5-14/h8-9,12-14,19,21,23H,4-5,10-11H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)
InChIKeyOFWFMUZTCIKGBU-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.89
Rot. Bonds2

About 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid

2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 67427393) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID67427393
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(F)C(Nc2nc3c(C#CC4CC4)c[nH]c(=O)c3c3cc(F)ccc23)CCN1C(=O)O
InChIInChI=1S/C27H28F2N4O3/c1-27(2,3)23-21(29)19(10-11-33(23)26(35)36)31-24-17-9-8-16(28)12-18(17)20-22(32-24)15(13-30-25(20)34)7-6-14-4-5-14/h8-9,12-14,19,21,23H,4-5,10-11H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)
InChIKeyOFWFMUZTCIKGBU-UHFFFAOYSA-N
XLogP4.89
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 68515222
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
9-bromo-4-[(3S)-3-hydroxybut-1-ynyl]-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375592
(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid
CID 67417121
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
6-(1-cyclopropylethylamino)-9-fluoro-4-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375441
9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375634
1-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidine-4-carboxylic acid
CID 67376510
3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 59375533
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134607361
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 67427393) is 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid is CC(C)(C)C1C(F)C(Nc2nc3c(C#CC4CC4)c[nH]c(=O)c3c3cc(F)ccc23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is OFWFMUZTCIKGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-27(2,3)23-21(29)19(10-11-33(23)26(35)36)31-24-17-9-8-16(28)12-18(17)20-22(32-24)15(13-30-25(20)34)7-6-14-4-5-14/h8-9,12-14,19,21,23H,4-5,10-11H2,1-3H3,(H,30,34)(H,31,32)(H,35,36).
What are the key properties of 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid?
2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 4.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-(2-cyclopropylethynyl)-9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 67427393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).